PubChemLite - Schembl12445906 (C24H15ClFN7)

Structural Information

Molecular Formula

SMILES

C1=CN(C=C1)C2=CN=C(N=C2NC3=C(C=C(C=C3Cl)/C=C/C#N)F)NC4=CC=C(C=C4)C#N

InChI

InChI=1S/C24H15ClFN7/c25-19-12-17(4-3-9-27)13-20(26)22(19)31-23-21(33-10-1-2-11-33)15-29-24(32-23)30-18-7-5-16(14-28)6-8-18/h1-8,10-13,15H,(H2,29,30,31,32)/b4-3+

InChIKey

WVDPEPNPVYHTQS-ONEGZZNKSA-N

Compound name

4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluoroanilino]-5-pyrrol-1-ylpyrimidin-2-yl]amino]benzonitrile

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]+	456.11342	205.6
[M+Na]+	478.09536	215.4
[M-H]-	454.09886	206.8
[M+NH4]+	473.13996	208.2
[M+K]+	494.06930	204.4
[M+H-H2O]+	438.10340	184.2
[M+HCOO]-	500.10434	211.8
[M+CH3COO]-	514.11999	207.9
[M+Na-2H]-	476.08081	202.7
[M]+	455.10559	196.3
[M]-	455.10669	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.11342

205.6

[M+Na]+

478.09536

215.4

[M-H]-

454.09886

206.8

[M+NH4]+

473.13996

208.2

[M+K]+

494.06930

204.4

[M+H-H2O]+

438.10340

184.2

[M+HCOO]-

500.10434

211.8

[M+CH3COO]-

514.11999

207.9

[M+Na-2H]-

476.08081

202.7

[M]+

455.10559

196.3

[M]-

455.10669

196.3

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

Schembl12445906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe