PubChemLite - Unii-v9kgf25853 (C25H23F3N6O)

Structural Information

Molecular Formula

SMILES

CC1=CN(C=N1)C2=C(N=C(C=C2)/C=C/C3=NN4CCC[C@H](C4=N3)C5=CC=CC=C5C(F)(F)F)OC

InChI

InChI=1S/C25H23F3N6O/c1-16-14-33(15-29-16)21-11-9-17(30-24(21)35-2)10-12-22-31-23-19(7-5-13-34(23)32-22)18-6-3-4-8-20(18)25(26,27)28/h3-4,6,8-12,14-15,19H,5,7,13H2,1-2H3/b12-10+/t19-/m0/s1

InChIKey

SSGLBUGNISHUAO-RDELFYGPSA-N

Compound name

(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

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]+	481.19582	218.1
[M+Na]+	503.17776	228.2
[M-H]-	479.18126	221.6
[M+NH4]+	498.22236	221.9
[M+K]+	519.15170	218.2
[M+H-H2O]+	463.18580	202.4
[M+HCOO]-	525.18674	228.0
[M+CH3COO]-	539.20239	224.2
[M+Na-2H]-	501.16321	214.5
[M]+	480.18799	216.9
[M]-	480.18909	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.19582

218.1

[M+Na]+

503.17776

228.2

[M-H]-

479.18126

221.6

[M+NH4]+

498.22236

221.9

[M+K]+

519.15170

218.2

[M+H-H2O]+

463.18580

202.4

[M+HCOO]-

525.18674

228.0

[M+CH3COO]-

539.20239

224.2

[M+Na-2H]-

501.16321

214.5

[M]+

480.18799

216.9

[M]-

480.18909

216.9

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

Unii-v9kgf25853

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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