PubChemLite - 7-cyclohexyl-6-[3-[3-(trifluoromethoxy)phenoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (C26H22F3N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)O)C4=CC(=CC=C4)OC5=CC(=CC=C5)OC(F)(F)F

InChI

InChI=1S/C26H22F3N3O4/c27-26(28,29)36-20-11-5-10-19(13-20)35-18-9-4-8-17(12-18)21-14-30-24-22(25(33)34)15-31-32(24)23(21)16-6-2-1-3-7-16/h4-5,8-16H,1-3,6-7H2,(H,33,34)

InChIKey

PJIPNCOKGQEIAB-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[3-[3-(trifluoromethoxy)phenoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

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]+	498.16353	216.8
[M+Na]+	520.14547	223.1
[M-H]-	496.14897	221.3
[M+NH4]+	515.19007	220.3
[M+K]+	536.11941	216.0
[M+H-H2O]+	480.15351	201.7
[M+HCOO]-	542.15445	226.1
[M+CH3COO]-	556.17010	222.3
[M+Na-2H]-	518.13092	215.5
[M]+	497.15570	213.4
[M]-	497.15680	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.16353

216.8

[M+Na]+

520.14547

223.1

[M-H]-

496.14897

221.3

[M+NH4]+

515.19007

220.3

[M+K]+

536.11941

216.0

[M+H-H2O]+

480.15351

201.7

[M+HCOO]-

542.15445

226.1

[M+CH3COO]-

556.17010

222.3

[M+Na-2H]-

518.13092

215.5

[M]+

497.15570

213.4

[M]-

497.15680

213.4

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

7-cyclohexyl-6-[3-[3-(trifluoromethoxy)phenoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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