PubChemLite - Cl-275838 (C27H25F3N6O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=CC=CC=C2)CC(=O)N3CC=C(N4C3=C(C=N4)C#N)C5=CC(=CC=C5)C(F)(F)F

InChI

InChI=1S/C27H25F3N6O/c28-27(29,30)23-8-4-7-21(15-23)24-9-10-35(26-22(16-31)17-32-36(24)26)25(37)19-34-13-11-33(12-14-34)18-20-5-2-1-3-6-20/h1-9,15,17H,10-14,18-19H2

InChIKey

KVRVFYBZHKPBDB-UHFFFAOYSA-N

Compound name

4-[2-(4-benzylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

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]+	507.21148	216.7
[M+Na]+	529.19342	223.3
[M-H]-	505.19692	215.0
[M+NH4]+	524.23802	216.5
[M+K]+	545.16736	211.3
[M+H-H2O]+	489.20146	193.3
[M+HCOO]-	551.20240	218.4
[M+CH3COO]-	565.21805	218.4
[M+Na-2H]-	527.17887	212.4
[M]+	506.20365	203.9
[M]-	506.20475	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.21148

216.7

[M+Na]+

529.19342

223.3

[M-H]-

505.19692

215.0

[M+NH4]+

524.23802

216.5

[M+K]+

545.16736

211.3

[M+H-H2O]+

489.20146

193.3

[M+HCOO]-

551.20240

218.4

[M+CH3COO]-

565.21805

218.4

[M+Na-2H]-

527.17887

212.4

[M]+

506.20365

203.9

[M]-

506.20475

203.9

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

Cl-275838

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe