PubChemLite - Einecs 269-694-2 (C23H22ClN5O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)N(CCO)CCO)N=NC3=C(C=C(C=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C23H22ClN5O5/c24-19-14-18(29(33)34)7-8-20(19)26-27-21-9-6-17(28(10-12-30)11-13-31)15-22(21)25-23(32)16-4-2-1-3-5-16/h1-9,14-15,30-31H,10-13H2,(H,25,32)

InChIKey

NGQZKLOOMICCSD-UHFFFAOYSA-N

Compound name

N-[5-[bis(2-hydroxyethyl)amino]-2-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]benzamide

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]+	484.13823	212.0
[M+Na]+	506.12017	213.6
[M-H]-	482.12367	221.8
[M+NH4]+	501.16477	217.6
[M+K]+	522.09411	206.0
[M+H-H2O]+	466.12821	205.3
[M+HCOO]-	528.12915	234.8
[M+CH3COO]-	542.14480	241.6
[M+Na-2H]-	504.10562	216.4
[M]+	483.13040	214.5
[M]-	483.13150	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.13823

212.0

[M+Na]+

506.12017

213.6

[M-H]-

482.12367

221.8

[M+NH4]+

501.16477

217.6

[M+K]+

522.09411

206.0

[M+H-H2O]+

466.12821

205.3

[M+HCOO]-

528.12915

234.8

[M+CH3COO]-

542.14480

241.6

[M+Na-2H]-

504.10562

216.4

[M]+

483.13040

214.5

[M]-

483.13150

214.5

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

Einecs 269-694-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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