CID 454263

7-hydroxy-8-(3-sulfophenyl)azo-naphthalene-1,3-disulfonic acid

Structural Information

Molecular Formula
C16H12N2O10S3
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C16H12N2O10S3/c19-13-5-4-9-6-12(30(23,24)25)8-14(31(26,27)28)15(9)16(13)18-17-10-2-1-3-11(7-10)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKey
MXZXBLQULXNUDT-UHFFFAOYSA-N
Compound name
7-hydroxy-8-[(3-sulfophenyl)diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.9654 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.97268 203.8
[M+Na]+ 510.95462 208.8
[M-H]- 486.95812 205.8
[M+NH4]+ 505.99922 208.6
[M+K]+ 526.92856 202.8
[M+H-H2O]+ 470.96266 196.3
[M+HCOO]- 532.96360 207.6
[M+CH3COO]- 546.97925 228.6
[M+Na-2H]- 508.94007 215.6
[M]+ 487.96485 208.0
[M]- 487.96595 208.0
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.