PubChemLite - Einecs 260-108-0 (C18H17N3O12S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=C3C=CC(=CC3=CC(=C2N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C18H17N3O12S4/c19-17-16(36(27,28)29)10-11-9-14(35(24,25)26)5-6-15(11)18(17)21-20-12-1-3-13(4-2-12)34(22,23)8-7-33-37(30,31)32/h1-6,9-10H,7-8,19H2,(H,24,25,26)(H,27,28,29)(H,30,31,32)

InChIKey

JWBAKTMKKFYQDB-UHFFFAOYSA-N

Compound name

3-amino-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic 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]+	595.97678	229.4
[M+Na]+	617.95872	229.9
[M-H]-	593.96222	228.2
[M+NH4]+	613.00332	228.4
[M+K]+	633.93266	222.6
[M+H-H2O]+	577.96676	220.6
[M+HCOO]-	639.96770	227.6
[M+CH3COO]-	653.98335	248.0
[M+Na-2H]-	615.94417	246.1
[M]+	594.96895	231.5
[M]-	594.97005	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.97678

229.4

[M+Na]+

617.95872

229.9

[M-H]-

593.96222

228.2

[M+NH4]+

613.00332

228.4

[M+K]+

633.93266

222.6

[M+H-H2O]+

577.96676

220.6

[M+HCOO]-

639.96770

227.6

[M+CH3COO]-

653.98335

248.0

[M+Na-2H]-

615.94417

246.1

[M]+

594.96895

231.5

[M]-

594.97005

231.5

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

Einecs 260-108-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe