PubChemLite - Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid,7-[(4-chlorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]- (C21H12ClF3N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=NC3=CC(=NN3C(=C2)NC(=O)C4=CC=C(C=C4)Cl)C(=O)O)C(F)(F)F

InChI

InChI=1S/C21H12ClF3N4O3/c22-14-7-3-12(4-8-14)19(30)27-18-9-15(11-1-5-13(6-2-11)21(23,24)25)26-17-10-16(20(31)32)28-29(17)18/h1-10H,(H,27,30)(H,31,32)

InChIKey

AGYKEQRJEGKBMW-UHFFFAOYSA-N

Compound name

7-[(4-chlorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]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]+	461.06228	201.4
[M+Na]+	483.04422	212.1
[M-H]-	459.04772	204.6
[M+NH4]+	478.08882	208.3
[M+K]+	499.01816	203.9
[M+H-H2O]+	443.05226	188.9
[M+HCOO]-	505.05320	211.4
[M+CH3COO]-	519.06885	209.4
[M+Na-2H]-	481.02967	202.9
[M]+	460.05445	202.7
[M]-	460.05555	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.06228

201.4

[M+Na]+

483.04422

212.1

[M-H]-

459.04772

204.6

[M+NH4]+

478.08882

208.3

[M+K]+

499.01816

203.9

[M+H-H2O]+

443.05226

188.9

[M+HCOO]-

505.05320

211.4

[M+CH3COO]-

519.06885

209.4

[M+Na-2H]-

481.02967

202.9

[M]+

460.05445

202.7

[M]-

460.05555

202.7

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

Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid,7-[(4-chlorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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