CID 9552120

Nsc91757

Structural Information

Molecular Formula
C12H10N2O4S
SMILES
C1=CC=C(C(=C1)/C=N/NC2=CS(=O)(=O)C=C2)C(=O)O
InChI
InChI=1S/C12H10N2O4S/c15-12(16)11-4-2-1-3-9(11)7-13-14-10-5-6-19(17,18)8-10/h1-8,14H,(H,15,16)/b13-7+
InChIKey
SGWWCZXOKICDSO-NTUHNPAUSA-N
Compound name
2-[(E)-[(1,1-dioxothiophen-3-yl)hydrazinylidene]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.03613 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.04341 157.7
[M+Na]+ 301.02535 166.6
[M-H]- 277.02885 165.4
[M+NH4]+ 296.06995 177.1
[M+K]+ 316.99929 162.8
[M+H-H2O]+ 261.03339 151.5
[M+HCOO]- 323.03433 180.8
[M+CH3COO]- 337.04998 196.8
[M+Na-2H]- 299.01080 161.8
[M]+ 278.03558 161.1
[M]- 278.03668 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.