PubChemLite - Schembl18286960 (C25H22N6O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22N6O/c1-16-13-19(5-4-11-26)14-22(32-3)23(16)31-12-10-21-17(2)28-25(30-24(21)31)29-20-8-6-18(15-27)7-9-20/h4-9,13-14H,10,12H2,1-3H3,(H,28,29,30)/b5-4+

InChIKey

NSRSCECTVVMNJY-SNAWJCMRSA-N

Compound name

4-[[7-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-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]+	423.19280	201.7
[M+Na]+	445.17474	211.6
[M-H]-	421.17824	203.4
[M+NH4]+	440.21934	206.2
[M+K]+	461.14868	201.3
[M+H-H2O]+	405.18278	181.7
[M+HCOO]-	467.18372	209.4
[M+CH3COO]-	481.19937	204.8
[M+Na-2H]-	443.16019	198.5
[M]+	422.18497	193.5
[M]-	422.18607	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.19280

201.7

[M+Na]+

445.17474

211.6

[M-H]-

421.17824

203.4

[M+NH4]+

440.21934

206.2

[M+K]+

461.14868

201.3

[M+H-H2O]+

405.18278

181.7

[M+HCOO]-

467.18372

209.4

[M+CH3COO]-

481.19937

204.8

[M+Na-2H]-

443.16019

198.5

[M]+

422.18497

193.5

[M]-

422.18607

193.5

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

Schembl18286960

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe