CID 110180

38850-01-0

Structural Information

Molecular Formula
C16H14N4O8S
SMILES
CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)O)O
InChI
InChI=1S/C16H14N4O8S/c1-9(21)14(16(23)17-10-5-3-2-4-6-10)19-18-12-7-11(20(24)25)8-13(15(12)22)29(26,27)28/h2-8,14,22H,1H3,(H,17,23)(H,26,27,28)
InChIKey
WPZBEKVKMIOWDO-UHFFFAOYSA-N
Compound name
3-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

422.05322 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.06050 184.4
[M+Na]+ 445.04244 191.3
[M+NH4]+ 440.08704 186.4
[M+K]+ 461.01638 191.6
[M-H]- 421.04594 186.0
[M+Na-2H]- 443.02789 188.7
[M]+ 422.05267 185.4
[M]- 422.05377 185.4
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

patents stripe