CID 12081103

85765-41-9

Structural Information

Molecular Formula
C16H18N4O10S3
SMILES
CC(=O)NC1=C(C=C(C(=C1)N)S(=O)(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C16H18N4O10S3/c1-10(21)18-14-8-13(17)16(32(24,25)26)9-15(14)20-19-11-2-4-12(5-3-11)31(22,23)7-6-30-33(27,28)29/h2-5,8-9H,6-7,17H2,1H3,(H,18,21)(H,24,25,26)(H,27,28,29)
InChIKey
QTBVKOOJIOBHNV-UHFFFAOYSA-N
Compound name
4-acetamido-2-amino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

51
Patents

522.0185 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.02578 209.6
[M+Na]+ 545.00772 211.9
[M+NH4]+ 540.05232 209.2
[M+K]+ 560.98166 208.4
[M-H]- 521.01122 207.4
[M+Na-2H]- 542.99317 211.9
[M]+ 522.01795 209.8
[M]- 522.01905 209.8
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

patents stripe