PubChemLite - 7-cyclohexyl-6-[3-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (C26H22F3N3O3)

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)C(F)(F)F

InChI

InChI=1S/C26H22F3N3O3/c27-26(28,29)18-9-5-11-20(13-18)35-19-10-4-8-17(12-19)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

SCFPUSQELNFKIS-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[3-[3-(trifluoromethyl)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]+	482.16860	214.6
[M+Na]+	504.15054	221.3
[M-H]-	480.15404	219.1
[M+NH4]+	499.19514	219.0
[M+K]+	520.12448	213.2
[M+H-H2O]+	464.15858	199.7
[M+HCOO]-	526.15952	223.8
[M+CH3COO]-	540.17517	220.3
[M+Na-2H]-	502.13599	213.0
[M]+	481.16077	209.9
[M]-	481.16187	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.16860

214.6

[M+Na]+

504.15054

221.3

[M-H]-

480.15404

219.1

[M+NH4]+

499.19514

219.0

[M+K]+

520.12448

213.2

[M+H-H2O]+

464.15858

199.7

[M+HCOO]-

526.15952

223.8

[M+CH3COO]-

540.17517

220.3

[M+Na-2H]-

502.13599

213.0

[M]+

481.16077

209.9

[M]-

481.16187

209.9

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-(trifluoromethyl)phenoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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