CID 82563

Dtxsid2065042

Structural Information

Molecular Formula
C16H12N4O8S
SMILES
CC(=O)C(=NN=C1C=C(C=C(C1=O)S(=O)(=O)O)N([O-])[O-])C(=O)NC2=CC=CC=C2
InChI
InChI=1S/C16H12N4O8S/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/h2-8H,1H3,(H,17,23)(H,26,27,28)/q-2
InChIKey
NUSJZTMUTHPXSA-UHFFFAOYSA-N
Compound name
5-[(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinylidene]-3-(dioxidoamino)-6-oxocyclohexa-1,3-diene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

420.0376 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.04488 184.7
[M+Na]+ 443.02682 186.4
[M-H]- 419.03032 189.9
[M+NH4]+ 438.07142 191.9
[M+K]+ 459.00076 186.4
[M+H-H2O]+ 403.03486 179.5
[M+HCOO]- 465.03580 203.6
[M+CH3COO]- 479.05145 227.9
[M+Na-2H]- 441.01227 187.0
[M]+ 420.03705 184.1
[M]- 420.03815 184.1
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.