CID 110180

Einecs 254-155-6

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 186.4
[M+Na]+ 445.04244 188.5
[M-H]- 421.04594 192.5
[M+NH4]+ 440.08704 193.4
[M+K]+ 461.01638 182.7
[M+H-H2O]+ 405.05048 181.4
[M+HCOO]- 467.05142 205.5
[M+CH3COO]- 481.06707 221.5
[M+Na-2H]- 443.02789 192.4
[M]+ 422.05267 187.0
[M]- 422.05377 187.0
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