PubChemLite - 6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]-4h-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (C26H22F3N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)C5=CC(=CC=C5)OC(F)(F)F

InChI

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

InChIKey

QWMZSCBPICRNLO-UHFFFAOYSA-N

Compound name

6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-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	217.0
[M+Na]+	520.14547	224.1
[M-H]-	496.14897	220.8
[M+NH4]+	515.19007	220.2
[M+K]+	536.11941	215.8
[M+H-H2O]+	480.15351	202.7
[M+HCOO]-	542.15445	225.1
[M+CH3COO]-	556.17010	222.3
[M+Na-2H]-	518.13092	214.7
[M]+	497.15570	211.8
[M]-	497.15680	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.16353

217.0

[M+Na]+

520.14547

224.1

[M-H]-

496.14897

220.8

[M+NH4]+

515.19007

220.2

[M+K]+

536.11941

215.8

[M+H-H2O]+

480.15351

202.7

[M+HCOO]-

542.15445

225.1

[M+CH3COO]-

556.17010

222.3

[M+Na-2H]-

518.13092

214.7

[M]+

497.15570

211.8

[M]-

497.15680

211.8

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

6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]-4h-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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