PubChemLite - Schembl18286961 (C25H22N6)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC(=C1)/C=C/C#N)N2CCC3=C(N=C(N=C32)NC4=CC=C(C=C4)C#N)C

InChI

InChI=1S/C25H22N6/c1-3-20-15-18(5-4-13-26)8-11-23(20)31-14-12-22-17(2)28-25(30-24(22)31)29-21-9-6-19(16-27)7-10-21/h4-11,15H,3,12,14H2,1-2H3,(H,28,29,30)/b5-4+

InChIKey

QIUKOVSPZHKQPU-SNAWJCMRSA-N

Compound name

4-[[7-[4-[(E)-2-cyanoethenyl]-2-ethylphenyl]-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	200.0
[M+Na]+	429.17980	209.6
[M-H]-	405.18330	201.4
[M+NH4]+	424.22440	204.8
[M+K]+	445.15374	198.5
[M+H-H2O]+	389.18784	179.8
[M+HCOO]-	451.18878	207.6
[M+CH3COO]-	465.20443	203.0
[M+Na-2H]-	427.16525	197.1
[M]+	406.19003	190.6
[M]-	406.19113	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.19786

200.0

[M+Na]+

429.17980

209.6

[M-H]-

405.18330

201.4

[M+NH4]+

424.22440

204.8

[M+K]+

445.15374

198.5

[M+H-H2O]+

389.18784

179.8

[M+HCOO]-

451.18878

207.6

[M+CH3COO]-

465.20443

203.0

[M+Na-2H]-

427.16525

197.1

[M]+

406.19003

190.6

[M]-

406.19113

190.6

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

Schembl18286961

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe