PubChemLite - Schembl1108198 (C24H20N6)

Structural Information

Molecular Formula

SMILES

CC1=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/C24H20N6/c1-16-14-18(4-3-12-25)7-10-22(16)30-13-11-21-17(2)27-24(29-23(21)30)28-20-8-5-19(15-26)6-9-20/h3-10,14H,11,13H2,1-2H3,(H,27,28,29)/b4-3+

InChIKey

QHFTWIYONIYMDA-ONEGZZNKSA-N

Compound name

4-[[7-[4-[(E)-2-cyanoethenyl]-2-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]+	393.18224	197.6
[M+Na]+	415.16418	207.5
[M-H]-	391.16768	199.1
[M+NH4]+	410.20878	202.7
[M+K]+	431.13812	196.6
[M+H-H2O]+	375.17222	177.5
[M+HCOO]-	437.17316	205.4
[M+CH3COO]-	451.18881	200.8
[M+Na-2H]-	413.14963	195.0
[M]+	392.17441	188.0
[M]-	392.17551	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.18224

197.6

[M+Na]+

415.16418

207.5

[M-H]-

391.16768

199.1

[M+NH4]+

410.20878

202.7

[M+K]+

431.13812

196.6

[M+H-H2O]+

375.17222

177.5

[M+HCOO]-

437.17316

205.4

[M+CH3COO]-

451.18881

200.8

[M+Na-2H]-

413.14963

195.0

[M]+

392.17441

188.0

[M]-

392.17551

188.0

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

Schembl1108198

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe