CID 135571066

63555-89-5

Structural Information

Molecular Formula
C16H12N4O9S2
SMILES
C1=CC(=CC2=C(C(=C(C=C21)S(=O)(=O)O)N=NC3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)O)N
InChI
InChI=1S/C16H12N4O9S2/c17-9-2-1-8-5-14(31(27,28)29)15(16(21)11(8)6-9)19-18-12-4-3-10(20(22)23)7-13(12)30(24,25)26/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29)
InChIKey
LAYOWTLJFUTGSO-UHFFFAOYSA-N
Compound name
6-amino-4-hydroxy-3-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.00458 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.011856 192.6
[M+Na]+ 490.993798 196.4
[M-H]- 466.997304 197.0
[M+NH4]+ 486.038403 197.9
[M+K]+ 506.967738 187.7
[M+H-H2O]+ 451.001840 188.1
[M+HCOO]- 513.002781 204.7
[M+CH3COO]- 527.018431 226.3
[M+Na-2H]- 488.979246 204.9
[M]+ 468.00403142 193.3
[M]- 468.00512858 193.3
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.