PubChemLite - Schembl18286950 (C24H19BrN6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H19BrN6/c1-15-12-18(4-3-10-26)13-21(25)22(15)31-11-9-20-16(2)28-24(30-23(20)31)29-19-7-5-17(14-27)6-8-19/h3-8,12-13H,9,11H2,1-2H3,(H,28,29,30)/b4-3+

InChIKey

BDKYFGKXFZVRHB-ONEGZZNKSA-N

Compound name

4-[[7-[2-bromo-4-[(E)-2-cyanoethenyl]-6-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]+	471.09273	199.3
[M+Na]+	493.07467	211.3
[M-H]-	469.07817	200.9
[M+NH4]+	488.11927	205.2
[M+K]+	509.04861	195.6
[M+H-H2O]+	453.08271	184.3
[M+HCOO]-	515.08365	209.1
[M+CH3COO]-	529.09930	203.6
[M+Na-2H]-	491.06012	197.1
[M]+	470.08490	202.2
[M]-	470.08600	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.09273

199.3

[M+Na]+

493.07467

211.3

[M-H]-

469.07817

200.9

[M+NH4]+

488.11927

205.2

[M+K]+

509.04861

195.6

[M+H-H2O]+

453.08271

184.3

[M+HCOO]-

515.08365

209.1

[M+CH3COO]-

529.09930

203.6

[M+Na-2H]-

491.06012

197.1

[M]+

470.08490

202.2

[M]-

470.08600

202.2

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

Schembl18286950

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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