CID 111940

93892-25-2

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

582.0879 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.095176 231.3
[M+Na]+ 605.077118 233.3
[M-H]- 581.080624 243.2
[M+NH4]+ 600.121723 231.9
[M+K]+ 621.051058 224.0
[M+H-H2O]+ 565.085160 222.7
[M+HCOO]- 627.086101 246.2
[M+CH3COO]- 641.101751 251.5
[M+Na-2H]- 603.062566 241.4
[M]+ 582.08735142 233.6
[M]- 582.08844858 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.