CID 25532

Einecs 235-406-9

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

108
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 231.3
[M+Na]+ 605.07712 233.3
[M-H]- 581.08062 243.2
[M+NH4]+ 600.12172 231.9
[M+K]+ 621.05106 224.0
[M+H-H2O]+ 565.08516 222.7
[M+HCOO]- 627.08610 246.2
[M+CH3COO]- 641.10175 251.5
[M+Na-2H]- 603.06257 241.4
[M]+ 582.08735 233.6
[M]- 582.08845 233.6
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.