CID 17731

5859-11-0

Structural Information

Molecular Formula
C16H12N2O7S2
SMILES
C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25)
InChIKey
KEYWXKLGZZGHMT-UHFFFAOYSA-N
Compound name
6-hydroxy-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

243
References

32576
Patents

408.0086 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.01588 187.2
[M+Na]+ 430.99782 194.9
[M-H]- 407.00132 192.8
[M+NH4]+ 426.04242 197.3
[M+K]+ 446.97176 189.6
[M+H-H2O]+ 391.00586 179.6
[M+HCOO]- 453.00680 199.2
[M+CH3COO]- 467.02245 218.4
[M+Na-2H]- 428.98327 195.9
[M]+ 408.00805 192.1
[M]- 408.00915 192.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe