PubChemLite - Einecs 267-242-9 (C25H19ClN4O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)Cl)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)[N+](=O)[O-])OC

InChI

InChI=1S/C25H19ClN4O6/c1-35-21-9-7-15(26)12-19(21)27-25(32)18-11-14-5-3-4-6-17(14)23(24(18)31)29-28-20-13-16(30(33)34)8-10-22(20)36-2/h3-13,31H,1-2H3,(H,27,32)

InChIKey

LBHPJEIHPAGFBM-UHFFFAOYSA-N

Compound name

N-(5-chloro-2-methoxyphenyl)-3-hydroxy-4-[(2-methoxy-5-nitrophenyl)diazenyl]naphthalene-2-carboxamide

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]+	507.10658	218.3
[M+Na]+	529.08852	223.3
[M-H]-	505.09202	229.7
[M+NH4]+	524.13312	224.6
[M+K]+	545.06246	215.7
[M+H-H2O]+	489.09656	211.3
[M+HCOO]-	551.09750	239.7
[M+CH3COO]-	565.11315	245.6
[M+Na-2H]-	527.07397	223.5
[M]+	506.09875	223.9
[M]-	506.09985	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.10658

218.3

[M+Na]+

529.08852

223.3

[M-H]-

505.09202

229.7

[M+NH4]+

524.13312

224.6

[M+K]+

545.06246

215.7

[M+H-H2O]+

489.09656

211.3

[M+HCOO]-

551.09750

239.7

[M+CH3COO]-

565.11315

245.6

[M+Na-2H]-

527.07397

223.5

[M]+

506.09875

223.9

[M]-

506.09985

223.9

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

Einecs 267-242-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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