PubChemLite - Schembl18286957 (C23H16Cl2N6)

Structural Information

Molecular Formula

SMILES

CC1=C2CCN(C2=NC(=N1)NC3=CC=C(C=C3)C#N)C4=C(C=C(C=C4Cl)/C=C/C#N)Cl

InChI

InChI=1S/C23H16Cl2N6/c1-14-18-8-10-31(21-19(24)11-16(3-2-9-26)12-20(21)25)22(18)30-23(28-14)29-17-6-4-15(13-27)5-7-17/h2-7,11-12H,8,10H2,1H3,(H,28,29,30)/b3-2+

InChIKey

IOCIWSCPBWJDIJ-NSCUHMNNSA-N

Compound name

4-[[7-[2,6-dichloro-4-[(E)-2-cyanoethenyl]phenyl]-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]+	447.08864	203.9
[M+Na]+	469.07058	215.7
[M-H]-	445.07408	205.1
[M+NH4]+	464.11518	208.9
[M+K]+	485.04452	203.5
[M+H-H2O]+	429.07862	184.8
[M+HCOO]-	491.07956	205.8
[M+CH3COO]-	505.09521	206.9
[M+Na-2H]-	467.05603	200.4
[M]+	446.08081	196.9
[M]-	446.08191	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.08864

203.9

[M+Na]+

469.07058

215.7

[M-H]-

445.07408

205.1

[M+NH4]+

464.11518

208.9

[M+K]+

485.04452

203.5

[M+H-H2O]+

429.07862

184.8

[M+HCOO]-

491.07956

205.8

[M+CH3COO]-

505.09521

206.9

[M+Na-2H]-

467.05603

200.4

[M]+

446.08081

196.9

[M]-

446.08191

196.9

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

Schembl18286957

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe