PubChemLite - 7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (C26H22F3N3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H22F3N3O2/c27-26(28,29)20-8-4-7-19(13-20)16-9-11-17(12-10-16)21-14-30-24-22(25(33)34)15-31-32(24)23(21)18-5-2-1-3-6-18/h4,7-15,18H,1-3,5-6H2,(H,33,34)

InChIKey

LIBNNTLAVAPFMI-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]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]+	466.17368	212.1
[M+Na]+	488.15562	219.2
[M-H]-	464.15912	216.7
[M+NH4]+	483.20022	217.3
[M+K]+	504.12956	210.3
[M+H-H2O]+	448.16366	197.4
[M+HCOO]-	510.16460	221.2
[M+CH3COO]-	524.18025	218.0
[M+Na-2H]-	486.14107	210.3
[M]+	465.16585	206.1
[M]-	465.16695	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.17368

212.1

[M+Na]+

488.15562

219.2

[M-H]-

464.15912

216.7

[M+NH4]+

483.20022

217.3

[M+K]+

504.12956

210.3

[M+H-H2O]+

448.16366

197.4

[M+HCOO]-

510.16460

221.2

[M+CH3COO]-

524.18025

218.0

[M+Na-2H]-

486.14107

210.3

[M]+

465.16585

206.1

[M]-

465.16695

206.1

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

7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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