PubChemLite - Brn 6256442 (C27H25F3N6O3)

Structural Information

Molecular Formula

SMILES

COC1=NC(=NC(=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)NC4=C5C=CC(=CC5=NC=C4)C(F)(F)F)OC

InChI

InChI=1S/C27H25F3N6O3/c1-38-24-16-23(33-26(34-24)39-2)35-11-13-36(14-12-35)25(37)17-3-6-19(7-4-17)32-21-9-10-31-22-15-18(27(28,29)30)5-8-20(21)22/h3-10,15-16H,11-14H2,1-2H3,(H,31,32)

InChIKey

JSACXAZQIWVVMU-UHFFFAOYSA-N

Compound name

[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]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]+	539.20131	233.2
[M+Na]+	561.18325	238.8
[M-H]-	537.18675	235.5
[M+NH4]+	556.22785	230.8
[M+K]+	577.15719	230.3
[M+H-H2O]+	521.19129	214.9
[M+HCOO]-	583.19223	239.0
[M+CH3COO]-	597.20788	236.1
[M+Na-2H]-	559.16870	233.9
[M]+	538.19348	228.6
[M]-	538.19458	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.20131

233.2

[M+Na]+

561.18325

238.8

[M-H]-

537.18675

235.5

[M+NH4]+

556.22785

230.8

[M+K]+

577.15719

230.3

[M+H-H2O]+

521.19129

214.9

[M+HCOO]-

583.19223

239.0

[M+CH3COO]-

597.20788

236.1

[M+Na-2H]-

559.16870

233.9

[M]+

538.19348

228.6

[M]-

538.19458

228.6

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

Brn 6256442

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe