PubChemLite - Einecs 287-719-5 (C18H22ClN3O14S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N(CCOS(=O)(=O)O)CCOS(=O)(=O)O)Cl)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C18H22ClN3O14S4/c19-17-13-15(22(7-9-34-38(25,26)27)8-10-35-39(28,29)30)3-6-18(17)21-20-14-1-4-16(5-2-14)37(23,24)12-11-36-40(31,32)33/h1-6,13H,7-12H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)

InChIKey

FTENRQAJNISAOG-UHFFFAOYSA-N

Compound name

2-[4-[[4-[bis(2-sulfooxyethyl)amino]-2-chlorophenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate

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]+	667.97458	237.5
[M+Na]+	689.95652	234.8
[M-H]-	665.96002	238.0
[M+NH4]+	685.00112	234.4
[M+K]+	705.93046	229.1
[M+H-H2O]+	649.96456	228.8
[M+HCOO]-	711.96550	234.0
[M+CH3COO]-	725.98115	256.1
[M+Na-2H]-	687.94197	253.3
[M]+	666.96675	245.1
[M]-	666.96785	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.97458

237.5

[M+Na]+

689.95652

234.8

[M-H]-

665.96002

238.0

[M+NH4]+

685.00112

234.4

[M+K]+

705.93046

229.1

[M+H-H2O]+

649.96456

228.8

[M+HCOO]-

711.96550

234.0

[M+CH3COO]-

725.98115

256.1

[M+Na-2H]-

687.94197

253.3

[M]+

666.96675

245.1

[M]-

666.96785

245.1

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

Einecs 287-719-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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