PubChemLite - 70209-97-1 (C25H22ClN5O7S2)

Structural Information

Molecular Formula

SMILES

CN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=C3C(=C2)C=CC(=C3N=NC4=C(C=C(C=C4)NC(=O)CCl)S(=O)(=O)O)N)O

InChI

InChI=1S/C25H22ClN5O7S2/c1-31(17-5-3-2-4-6-17)39(34,35)18-11-15-7-9-19(27)25(24(15)21(32)13-18)30-29-20-10-8-16(28-23(33)14-26)12-22(20)40(36,37)38/h2-13,32H,14,27H2,1H3,(H,28,33)(H,36,37,38)

InChIKey

HEIDDNVTBLHAHO-UHFFFAOYSA-N

Compound name

2-[[2-amino-8-hydroxy-6-[methyl(phenyl)sulfamoyl]naphthalen-1-yl]diazenyl]-5-[(2-chloroacetyl)amino]benzenesulfonic acid

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]+	604.07222	230.8
[M+Na]+	626.05416	234.8
[M-H]-	602.05766	240.4
[M+NH4]+	621.09876	233.5
[M+K]+	642.02810	230.6
[M+H-H2O]+	586.06220	221.7
[M+HCOO]-	648.06314	239.8
[M+CH3COO]-	662.07879	266.3
[M+Na-2H]-	624.03961	239.2
[M]+	603.06439	237.8
[M]-	603.06549	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.07222

230.8

[M+Na]+

626.05416

234.8

[M-H]-

602.05766

240.4

[M+NH4]+

621.09876

233.5

[M+K]+

642.02810

230.6

[M+H-H2O]+

586.06220

221.7

[M+HCOO]-

648.06314

239.8

[M+CH3COO]-

662.07879

266.3

[M+Na-2H]-

624.03961

239.2

[M]+

603.06439

237.8

[M]-

603.06549

237.8

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

70209-97-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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