PubChemLite - Schembl18286952 (C25H21BrN6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H21BrN6/c1-3-19-13-18(5-4-11-27)14-22(26)23(19)32-12-10-21-16(2)29-25(31-24(21)32)30-20-8-6-17(15-28)7-9-20/h4-9,13-14H,3,10,12H2,1-2H3,(H,29,30,31)/b5-4+

InChIKey

YXPBQLYOZFXFAW-SNAWJCMRSA-N

Compound name

4-[[7-[2-bromo-4-[(E)-2-cyanoethenyl]-6-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]+	485.10838	201.7
[M+Na]+	507.09032	213.5
[M-H]-	483.09382	203.2
[M+NH4]+	502.13492	207.3
[M+K]+	523.06426	197.7
[M+H-H2O]+	467.09836	186.6
[M+HCOO]-	529.09930	211.4
[M+CH3COO]-	543.11495	205.7
[M+Na-2H]-	505.07577	199.3
[M]+	484.10055	204.8
[M]-	484.10165	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.10838

201.7

[M+Na]+

507.09032

213.5

[M-H]-

483.09382

203.2

[M+NH4]+

502.13492

207.3

[M+K]+

523.06426

197.7

[M+H-H2O]+

467.09836

186.6

[M+HCOO]-

529.09930

211.4

[M+CH3COO]-

543.11495

205.7

[M+Na-2H]-

505.07577

199.3

[M]+

484.10055

204.8

[M]-

484.10165

204.8

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

Schembl18286952

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe