PubChemLite - Dtxsid301361426 (C17H15N3O11S3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C(=C1)S(=O)(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)N)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C17H15N3O11S3/c1-31-12-7-13(32(22,23)24)11(6-14(12)33(25,26)27)19-20-16-15(34(28,29)30)5-8-4-9(18)2-3-10(8)17(16)21/h2-7,21H,18H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)

InChIKey

XXKGNQMDBYJSQS-UHFFFAOYSA-N

Compound name

2-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxybenzene-1,4-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]+	533.99418	211.1
[M+Na]+	555.97612	214.6
[M-H]-	531.97962	212.1
[M+NH4]+	551.02072	213.4
[M+K]+	571.95006	209.5
[M+H-H2O]+	515.98416	202.9
[M+HCOO]-	577.98510	214.4
[M+CH3COO]-	592.00075	241.8
[M+Na-2H]-	553.96157	222.8
[M]+	532.98635	215.7
[M]-	532.98745	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.99418

211.1

[M+Na]+

555.97612

214.6

[M-H]-

531.97962

212.1

[M+NH4]+

551.02072

213.4

[M+K]+

571.95006

209.5

[M+H-H2O]+

515.98416

202.9

[M+HCOO]-

577.98510

214.4

[M+CH3COO]-

592.00075

241.8

[M+Na-2H]-

553.96157

222.8

[M]+

532.98635

215.7

[M]-

532.98745

215.7

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

Dtxsid301361426

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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