PubChemLite - (4-benzoylpiperazin-1-yl)(5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl)methanone (C25H20F3N5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C3=NN4C(=CC(=NC4=C3)C5=CC=CC=C5)C(F)(F)F

InChI

InChI=1S/C25H20F3N5O2/c26-25(27,28)21-15-19(17-7-3-1-4-8-17)29-22-16-20(30-33(21)22)24(35)32-13-11-31(12-14-32)23(34)18-9-5-2-6-10-18/h1-10,15-16H,11-14H2

InChIKey

ZUPGHKKHKOINAJ-UHFFFAOYSA-N

Compound name

phenyl-[4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone

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]+	480.16420	214.3
[M+Na]+	502.14614	221.3
[M-H]-	478.14964	217.5
[M+NH4]+	497.19074	216.5
[M+K]+	518.12008	212.5
[M+H-H2O]+	462.15418	198.0
[M+HCOO]-	524.15512	221.6
[M+CH3COO]-	538.17077	219.3
[M+Na-2H]-	500.13159	213.1
[M]+	479.15637	208.9
[M]-	479.15747	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.16420

214.3

[M+Na]+

502.14614

221.3

[M-H]-

478.14964

217.5

[M+NH4]+

497.19074

216.5

[M+K]+

518.12008

212.5

[M+H-H2O]+

462.15418

198.0

[M+HCOO]-

524.15512

221.6

[M+CH3COO]-

538.17077

219.3

[M+Na-2H]-

500.13159

213.1

[M]+

479.15637

208.9

[M]-

479.15747

208.9

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

(4-benzoylpiperazin-1-yl)(5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl)methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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