CID 173342

Einecs 278-101-6

Structural Information

Molecular Formula
C20H19N5O7S2
SMILES
CC1=C(C=CC(=C1)N=NC2=CC=CC(=C2)NC3=C(C=C(C=C3)S(=O)(=O)NS(=O)(=O)C)[N+](=O)[O-])O
InChI
InChI=1S/C20H19N5O7S2/c1-13-10-16(6-9-20(13)26)23-22-15-5-3-4-14(11-15)21-18-8-7-17(12-19(18)25(27)28)34(31,32)24-33(2,29)30/h3-12,21,24,26H,1-2H3
InChIKey
SPCZYEDBLXDAET-UHFFFAOYSA-N
Compound name
4-[3-[(4-hydroxy-3-methylphenyl)diazenyl]anilino]-N-methylsulfonyl-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

505.0726 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.07988 208.9
[M+Na]+ 528.06182 211.5
[M-H]- 504.06532 218.1
[M+NH4]+ 523.10642 212.8
[M+K]+ 544.03576 201.8
[M+H-H2O]+ 488.06986 201.8
[M+HCOO]- 550.07080 225.3
[M+CH3COO]- 564.08645 239.7
[M+Na-2H]- 526.04727 219.9
[M]+ 505.07205 209.6
[M]- 505.07315 209.6
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.