PubChemLite - 37395-76-9 (C19H21BrN6O8)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCO)CCO

InChI

InChI=1S/C19H21BrN6O8/c1-11(29)21-14-9-16(24(3-5-27)4-6-28)18(34-2)10-15(14)22-23-19-13(20)7-12(25(30)31)8-17(19)26(32)33/h7-10,27-28H,3-6H2,1-2H3,(H,21,29)

InChIKey

OGRKIVPKJJWCRE-UHFFFAOYSA-N

Compound name

N-[5-[bis(2-hydroxyethyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide

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]+	541.06768	209.3
[M+Na]+	563.04962	270.3
[M-H]-	539.05312	267.7
[M+NH4]+	558.09422	265.0
[M+K]+	579.02356	194.8
[M+H-H2O]+	523.05766	209.1
[M+HCOO]-	585.05860	270.0
[M+CH3COO]-	599.07425	241.1
[M+Na-2H]-	561.03507	214.9
[M]+	540.05985	241.8
[M]-	540.06095	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.06768

209.3

[M+Na]+

563.04962

270.3

[M-H]-

539.05312

267.7

[M+NH4]+

558.09422

265.0

[M+K]+

579.02356

194.8

[M+H-H2O]+

523.05766

209.1

[M+HCOO]-

585.05860

270.0

[M+CH3COO]-

599.07425

241.1

[M+Na-2H]-

561.03507

214.9

[M]+

540.05985

241.8

[M]-

540.06095

241.8

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

37395-76-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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