PubChemLite - Cs12192 (C25H23ClFN7O2)

Structural Information

Molecular Formula

SMILES

CN(C1=C(C=CC(=C1)NC2=NC=C(C(=N2)NCCCNC(=O)C3=CC=C(C=C3)C#N)Cl)F)C(=O)C=C

InChI

InChI=1S/C25H23ClFN7O2/c1-3-22(35)34(2)21-13-18(9-10-20(21)27)32-25-31-15-19(26)23(33-25)29-11-4-12-30-24(36)17-7-5-16(14-28)6-8-17/h3,5-10,13,15H,1,4,11-12H2,2H3,(H,30,36)(H2,29,31,32,33)

InChIKey

ZHLODYGHLUYMDJ-UHFFFAOYSA-N

Compound name

N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide

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]+	508.16585	221.3
[M+Na]+	530.14779	231.6
[M+NH4]+	525.19239	221.4
[M+K]+	546.12173	221.1
[M-H]-	506.15129	217.8
[M+Na-2H]-	528.13324	224.6
[M]+	507.15802	220.8
[M]-	507.15912	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.16585

221.3

[M+Na]+

530.14779

231.6

[M+NH4]+

525.19239

221.4

[M+K]+

546.12173

221.1

[M-H]-

506.15129

217.8

[M+Na-2H]-

528.13324

224.6

[M]+

507.15802

220.8

[M]-

507.15912

220.8

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

Cs12192

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe