CID 136072380

Einecs 276-364-1

Structural Information

Molecular Formula
C17H13N3O10S2
SMILES
C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)O)N=NC3=CC(=CC(=C3O)C(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C17H13N3O10S2/c18-11-2-1-7-3-8(31(25,26)27)6-13(21)14(7)15(11)20-19-12-5-9(32(28,29)30)4-10(16(12)22)17(23)24/h1-6,21-22H,18H2,(H,23,24)(H,25,26,27)(H,28,29,30)
InChIKey
CCUBGIIMURYUMF-UHFFFAOYSA-N
Compound name
3-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-hydroxy-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

483.00424 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.01152 198.8
[M+Na]+ 505.99346 203.7
[M-H]- 481.99696 200.8
[M+NH4]+ 501.03806 203.2
[M+K]+ 521.96740 200.0
[M+H-H2O]+ 466.00150 191.0
[M+HCOO]- 528.00244 206.6
[M+CH3COO]- 542.01809 235.1
[M+Na-2H]- 503.97891 205.9
[M]+ 483.00369 202.6
[M]- 483.00479 202.6
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.