PubChemLite - 130292-75-0 (C28H23F3N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)NC4=C5C=CC(=CC5=NC=C4)C(F)(F)F

InChI

InChI=1S/C28H23F3N4O2/c29-28(30,31)21-8-11-23-24(12-13-32-25(23)18-21)33-22-9-6-20(7-10-22)27(37)35-16-14-34(15-17-35)26(36)19-4-2-1-3-5-19/h1-13,18H,14-17H2,(H,32,33)

InChIKey

BUSKOMZDOWVPEO-UHFFFAOYSA-N

Compound name

phenyl-[4-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]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]+	505.18458	221.9
[M+Na]+	527.16652	225.8
[M-H]-	503.17002	225.9
[M+NH4]+	522.21112	223.1
[M+K]+	543.14046	217.2
[M+H-H2O]+	487.17456	205.0
[M+HCOO]-	549.17550	229.5
[M+CH3COO]-	563.19115	225.6
[M+Na-2H]-	525.15197	222.3
[M]+	504.17675	213.3
[M]-	504.17785	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.18458

221.9

[M+Na]+

527.16652

225.8

[M-H]-

503.17002

225.9

[M+NH4]+

522.21112

223.1

[M+K]+

543.14046

217.2

[M+H-H2O]+

487.17456

205.0

[M+HCOO]-

549.17550

229.5

[M+CH3COO]-

563.19115

225.6

[M+Na-2H]-

525.15197

222.3

[M]+

504.17675

213.3

[M]-

504.17785

213.3

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

130292-75-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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