PubChemLite - C.i. disperse blue 79 (C24H27BrN6O10)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C(=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C)N(CCOC(=O)C)CCOC(=O)C

InChI

InChI=1S/C24H27BrN6O10/c1-5-39-23-13-20(27-28-24-18(25)10-17(30(35)36)11-22(24)31(37)38)19(26-14(2)32)12-21(23)29(6-8-40-15(3)33)7-9-41-16(4)34/h10-13H,5-9H2,1-4H3,(H,26,32)

InChIKey

VQIRFOAILLIZOY-UHFFFAOYSA-N

Compound name

2-[5-acetamido-N-(2-acetyloxyethyl)-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-ethoxyanilino]ethyl acetate

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]+	639.10448	263.6
[M+Na]+	661.08642	278.2
[M-H]-	637.08992	278.2
[M+NH4]+	656.13102	279.6
[M+K]+	677.06036	270.6
[M+H-H2O]+	621.09446	253.5
[M+HCOO]-	683.09540	274.1
[M+CH3COO]-	697.11105	260.0
[M+Na-2H]-	659.07187	256.0
[M]+	638.09665	250.4
[M]-	638.09775	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.10448

263.6

[M+Na]+

661.08642

278.2

[M-H]-

637.08992

278.2

[M+NH4]+

656.13102

279.6

[M+K]+

677.06036

270.6

[M+H-H2O]+

621.09446

253.5

[M+HCOO]-

683.09540

274.1

[M+CH3COO]-

697.11105

260.0

[M+Na-2H]-

659.07187

256.0

[M]+

638.09665

250.4

[M]-

638.09775

250.4

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

C.i. disperse blue 79

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe