PubChemLite - Schembl6382581 (C24H16Br2N8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)Br)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NC4=CC=C(C=C4)C#N)Br

InChI

InChI=1S/C24H16Br2N8/c1-14-10-19(25)21(20(26)11-14)31-24-33-22(29-17-6-2-15(12-27)3-7-17)32-23(34-24)30-18-8-4-16(13-28)5-9-18/h2-11H,1H3,(H3,29,30,31,32,33,34)

InChIKey

FRNXQKJONCRRIP-UHFFFAOYSA-N

Compound name

4-[[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-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]+	574.99373	183.7
[M+Na]+	596.97567	192.0
[M-H]-	572.97917	183.8
[M+NH4]+	592.02027	185.9
[M+K]+	612.94961	176.6
[M+H-H2O]+	556.98371	175.2
[M+HCOO]-	618.98465	194.8
[M+CH3COO]-	633.00030	187.1
[M+Na-2H]-	594.96112	184.8
[M]+	573.98590	196.4
[M]-	573.98700	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.99373

183.7

[M+Na]+

596.97567

192.0

[M-H]-

572.97917

183.8

[M+NH4]+

592.02027

185.9

[M+K]+

612.94961

176.6

[M+H-H2O]+

556.98371

175.2

[M+HCOO]-

618.98465

194.8

[M+CH3COO]-

633.00030

187.1

[M+Na-2H]-

594.96112

184.8

[M]+

573.98590

196.4

[M]-

573.98700

196.4

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

Schembl6382581

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe