PubChemLite - Schembl12445935 (C26H21N7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1NC2=NC(=NC=C2N3C=CC=C3)NC4=CC=C(C=C4)C#N)C)/C=C/C#N

InChI

InChI=1S/C26H21N7/c1-18-14-21(6-5-11-27)15-19(2)24(18)31-25-23(33-12-3-4-13-33)17-29-26(32-25)30-22-9-7-20(16-28)8-10-22/h3-10,12-15,17H,1-2H3,(H2,29,30,31,32)/b6-5+

InChIKey

IPBRHIIFSMRUKW-AATRIKPKSA-N

Compound name

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-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]+	432.19313	207.3
[M+Na]+	454.17507	215.9
[M-H]-	430.17857	209.4
[M+NH4]+	449.21967	209.9
[M+K]+	470.14901	205.7
[M+H-H2O]+	414.18311	186.0
[M+HCOO]-	476.18405	216.6
[M+CH3COO]-	490.19970	209.5
[M+Na-2H]-	452.16052	204.2
[M]+	431.18530	197.3
[M]-	431.18640	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.19313

207.3

[M+Na]+

454.17507

215.9

[M-H]-

430.17857

209.4

[M+NH4]+

449.21967

209.9

[M+K]+

470.14901

205.7

[M+H-H2O]+

414.18311

186.0

[M+HCOO]-

476.18405

216.6

[M+CH3COO]-

490.19970

209.5

[M+Na-2H]-

452.16052

204.2

[M]+

431.18530

197.3

[M]-

431.18640

197.3

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

Schembl12445935

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe