CID 5491134

Benzenesulfonic acid, 5-((2-nitro-4-((phenylamino)sulfonyl)phenyl)amino)-2-(phenylamino)-

Structural Information

Molecular Formula
C24H20N4O7S2
SMILES
C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)S(=O)(=O)NC4=CC=CC=C4)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C24H20N4O7S2/c29-28(30)23-16-20(36(31,32)27-18-9-5-2-6-10-18)12-14-21(23)26-19-11-13-22(24(15-19)37(33,34)35)25-17-7-3-1-4-8-17/h1-16,25-27H,(H,33,34,35)
InChIKey
SACDZYZLZGGBFR-UHFFFAOYSA-N
Compound name
2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

540.07733 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.08461 213.9
[M+Na]+ 563.06655 214.9
[M-H]- 539.07005 223.0
[M+NH4]+ 558.11115 214.7
[M+K]+ 579.04049 204.0
[M+H-H2O]+ 523.07459 206.7
[M+HCOO]- 585.07553 226.8
[M+CH3COO]- 599.09118 238.5
[M+Na-2H]- 561.05200 225.5
[M]+ 540.07678 211.4
[M]- 540.07788 211.4
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

No patent data available for this compound.