PubChemLite - Schembl18286948 (C25H24N6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1N2CCC3=C(N=C(N=C32)NC4=CC=C(C=C4)C#N)C)C)CCC#N

InChI

InChI=1S/C25H24N6/c1-16-13-20(5-4-11-26)14-17(2)23(16)31-12-10-22-18(3)28-25(30-24(22)31)29-21-8-6-19(15-27)7-9-21/h6-9,13-14H,4-5,10,12H2,1-3H3,(H,28,29,30)

InChIKey

ANCZMGYVILXCDU-UHFFFAOYSA-N

Compound name

4-[[7-[4-(2-cyanoethyl)-2,6-dimethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-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]+	409.21352	198.9
[M+Na]+	431.19546	208.8
[M-H]-	407.19896	200.6
[M+NH4]+	426.24006	203.9
[M+K]+	447.16940	198.4
[M+H-H2O]+	391.20350	179.0
[M+HCOO]-	453.20444	206.4
[M+CH3COO]-	467.22009	202.2
[M+Na-2H]-	429.18091	195.8
[M]+	408.20569	190.4
[M]-	408.20679	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.21352

198.9

[M+Na]+

431.19546

208.8

[M-H]-

407.19896

200.6

[M+NH4]+

426.24006

203.9

[M+K]+

447.16940

198.4

[M+H-H2O]+

391.20350

179.0

[M+HCOO]-

453.20444

206.4

[M+CH3COO]-

467.22009

202.2

[M+Na-2H]-

429.18091

195.8

[M]+

408.20569

190.4

[M]-

408.20679

190.4

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

Schembl18286948

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe