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

21
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 184.9
[M+Na]+ 429.04754 187.1
[M-H]- 405.05104 192.2
[M+NH4]+ 424.09214 193.2
[M+K]+ 445.02148 181.3
[M+H-H2O]+ 389.05558 179.7
[M+HCOO]- 451.05652 205.4
[M+CH3COO]- 465.07217 220.1
[M+Na-2H]- 427.03299 191.3
[M]+ 406.05777 185.6
[M]- 406.05887 185.6
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

patents stripe