PubChemLite - Einecs 287-580-0 (C18H17N3O13S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C18H17N3O13S4/c19-13-3-1-10-7-12(36(25,26)27)8-15(22)17(10)18(13)21-20-14-4-2-11(9-16(14)37(28,29)30)35(23,24)6-5-34-38(31,32)33/h1-4,7-9,22H,5-6,19H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)

InChIKey

PLCDVZQLPMRBFS-UHFFFAOYSA-N

Compound name

6-amino-4-hydroxy-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-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]+	611.97168	228.8
[M+Na]+	633.95362	228.3
[M-H]-	609.95712	226.2
[M+NH4]+	628.99822	226.4
[M+K]+	649.92756	221.5
[M+H-H2O]+	593.96166	220.1
[M+HCOO]-	655.96260	225.7
[M+CH3COO]-	669.97825	250.2
[M+Na-2H]-	631.93907	235.6
[M]+	610.96385	230.8
[M]-	610.96495	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.97168

228.8

[M+Na]+

633.95362

228.3

[M-H]-

609.95712

226.2

[M+NH4]+

628.99822

226.4

[M+K]+

649.92756

221.5

[M+H-H2O]+

593.96166

220.1

[M+HCOO]-

655.96260

225.7

[M+CH3COO]-

669.97825

250.2

[M+Na-2H]-

631.93907

235.6

[M]+

610.96385

230.8

[M]-

610.96495

230.8

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

Einecs 287-580-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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