CID 30083

Reactive orange 16

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

43
References

3494
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

literature stripe

Patent stripe

patents stripe