PubChemLite - 2-(3-(3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl)-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro(1,2,4)triazolo(4,3-a)pyridin-8-yl)propan-2-ol (C26H25F3N4O4)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(O1)C2=C(C=C(C=C2)C3=NN=C4N3CCCC4(C(C)(C)O)OC5=CC(=C(C(=C5)F)F)F)OC

InChI

InChI=1S/C26H25F3N4O4/c1-14-30-13-21(36-14)17-7-6-15(10-20(17)35-4)23-31-32-24-26(25(2,3)34,8-5-9-33(23)24)37-16-11-18(27)22(29)19(28)12-16/h6-7,10-13,34H,5,8-9H2,1-4H3

InChIKey

TYZSJCRDLQKNAA-UHFFFAOYSA-N

Compound name

2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	515.19008	221.9
[M+Na]+	537.17202	233.1
[M-H]-	513.17552	228.5
[M+NH4]+	532.21662	227.5
[M+K]+	553.14596	227.4
[M+H-H2O]+	497.18006	208.8
[M+HCOO]-	559.18100	232.4
[M+CH3COO]-	573.19665	229.4
[M+Na-2H]-	535.15747	218.9
[M]+	514.18225	225.3
[M]-	514.18335	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.19008

221.9

[M+Na]+

537.17202

233.1

[M-H]-

513.17552

228.5

[M+NH4]+

532.21662

227.5

[M+K]+

553.14596

227.4

[M+H-H2O]+

497.18006

208.8

[M+HCOO]-

559.18100

232.4

[M+CH3COO]-

573.19665

229.4

[M+Na-2H]-

535.15747

218.9

[M]+

514.18225

225.3

[M]-

514.18335

225.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-(3-(3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl)-8-(3,4,5-trifluorophenoxy)-5,6,7,8-tetrahydro(1,2,4)triazolo(4,3-a)pyridin-8-yl)propan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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