PubChemLite - 85536-93-2 (C18H17N3O12S4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC(=C2N=NC3=C(C=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)N)C(=C1)S(=O)(=O)O

InChI

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

InChIKey

UICXRGMIUUBVMW-UHFFFAOYSA-N

Compound name

6-amino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic 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.

85536-93-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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