PubChemLite - Einecs 260-023-9 (C19H21ClN6O8)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCO)CCO

InChI

InChI=1S/C19H21ClN6O8/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

ZGEDNLYBHOQTOJ-UHFFFAOYSA-N

Compound name

N-[5-[bis(2-hydroxyethyl)amino]-2-[(2-chloro-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]+	497.11821	210.9
[M+Na]+	519.10015	251.3
[M-H]-	495.10365	249.1
[M+NH4]+	514.14475	245.8
[M+K]+	535.07409	202.9
[M+H-H2O]+	479.10819	209.9
[M+HCOO]-	541.10913	251.6
[M+CH3COO]-	555.12478	238.5
[M+Na-2H]-	517.08560	215.8
[M]+	496.11038	224.3
[M]-	496.11148	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.11821

210.9

[M+Na]+

519.10015

251.3

[M-H]-

495.10365

249.1

[M+NH4]+

514.14475

245.8

[M+K]+

535.07409

202.9

[M+H-H2O]+

479.10819

209.9

[M+HCOO]-

541.10913

251.6

[M+CH3COO]-

555.12478

238.5

[M+Na-2H]-

517.08560

215.8

[M]+

496.11038

224.3

[M]-

496.11148

224.3

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

Einecs 260-023-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe