PubChemLite - Schembl1108206 (C25H22N6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22N6/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/h4-9,13-14H,10,12H2,1-3H3,(H,28,29,30)/b5-4+

InChIKey

MFWFYLUJDFIHNX-SNAWJCMRSA-N

Compound name

4-[[7-[4-[(E)-2-cyanoethenyl]-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]+	407.19786	200.8
[M+Na]+	429.17980	210.9
[M-H]-	405.18330	202.5
[M+NH4]+	424.22440	205.8
[M+K]+	445.15374	200.1
[M+H-H2O]+	389.18784	180.9
[M+HCOO]-	451.18878	208.4
[M+CH3COO]-	465.20443	204.0
[M+Na-2H]-	427.16525	197.4
[M]+	406.19003	191.7
[M]-	406.19113	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.19786

200.8

[M+Na]+

429.17980

210.9

[M-H]-

405.18330

202.5

[M+NH4]+

424.22440

205.8

[M+K]+

445.15374

200.1

[M+H-H2O]+

389.18784

180.9

[M+HCOO]-

451.18878

208.4

[M+CH3COO]-

465.20443

204.0

[M+Na-2H]-

427.16525

197.4

[M]+

406.19003

191.7

[M]-

406.19113

191.7

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

Schembl1108206

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe