CID 389913

Nsc686564

Structural Information

Molecular Formula
C13H12N2O10S3
SMILES
C1COS(=O)(=O)C(S(=O)(=O)O1)N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)O
InChI
InChI=1S/C13H12N2O10S3/c16-10-7-11(26(17,18)19)8-3-1-2-4-9(8)12(10)14-15-13-27(20,21)24-5-6-25-28(13,22)23/h1-4,7,13,16H,5-6H2,(H,17,18,19)
InChIKey
SFGXHBZZOUUGLQ-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepan-3-yl)diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.9654 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.97268 198.0
[M+Na]+ 474.95462 201.5
[M-H]- 450.95812 204.0
[M+NH4]+ 469.99922 205.8
[M+K]+ 490.92856 205.1
[M+H-H2O]+ 434.96266 191.8
[M+HCOO]- 496.96360 202.6
[M+CH3COO]- 510.97925 223.7
[M+Na-2H]- 472.94007 208.6
[M]+ 451.96485 200.1
[M]- 451.96595 200.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.