CID 135730199

Einecs 282-052-6

Structural Information

Molecular Formula
C20H19N3O11S3
SMILES
CC(=O)NC1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=CC(=CC=C3)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H19N3O11S3/c1-12(24)21-14-5-6-17-13(9-14)10-18(36(28,29)30)19(20(17)25)23-22-15-3-2-4-16(11-15)35(26,27)8-7-34-37(31,32)33/h2-6,9-11,25H,7-8H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)
InChIKey
XBQGINOZKMVDOS-UHFFFAOYSA-N
Compound name
7-acetamido-4-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

573.0182 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.02548 218.6
[M+Na]+ 596.00742 222.9
[M+NH4]+ 591.05202 218.7
[M+K]+ 611.98136 218.5
[M-H]- 572.01092 216.7
[M+Na-2H]- 593.99287 221.9
[M]+ 573.01765 219.4
[M]- 573.01875 219.4
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