CID 111057

5280-69-3

Structural Information

Molecular Formula
C16H14N4O7S
SMILES
CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H14N4O7S/c1-10(21)15(16(22)17-11-5-3-2-4-6-11)19-18-13-8-7-12(28(25,26)27)9-14(13)20(23)24/h2-9,15H,1H3,(H,17,22)(H,25,26,27)
InChIKey
DHRRDDLXFFPRMV-UHFFFAOYSA-N
Compound name
4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

406.05832 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.06560 181.6
[M+Na]+ 429.04754 189.3
[M+NH4]+ 424.09214 184.6
[M+K]+ 445.02148 188.5
[M-H]- 405.05104 184.2
[M+Na-2H]- 427.03299 187.2
[M]+ 406.05777 183.1
[M]- 406.05887 183.1
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.