CID 25532

C.i. acid orange 67

Structural Information

Molecular Formula
C26H22N4O8S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2)N=NC3=CC=CC(=C3)NC4=C(C=C(C=C4)S(=O)(=O)O)[N+](=O)[O-])C
InChI
InChI=1S/C26H22N4O8S2/c1-17-6-9-22(10-7-17)40(36,37)38-21-8-12-24(18(2)14-21)29-28-20-5-3-4-19(15-20)27-25-13-11-23(39(33,34)35)16-26(25)30(31)32/h3-16,27H,1-2H3,(H,33,34,35)
InChIKey
UKKSULPXBQNWRV-UHFFFAOYSA-N
Compound name
4-[3-[[2-methyl-4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]anilino]-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

106
Patents

582.0879 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.09518 223.4
[M+Na]+ 605.07712 235.0
[M+NH4]+ 600.12172 226.7
[M+K]+ 621.05106 229.3
[M-H]- 581.08062 230.9
[M+Na-2H]- 603.06257 234.1
[M]+ 582.08735 227.8
[M]- 582.08845 227.8
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

No patent data available for this compound.