CID 9570333

Thiosemicarbazone of acetylacetic acid

Structural Information

Molecular Formula
C5H9N3O2S
SMILES
C/C(=N\NC(=S)N)/CC(=O)O
InChI
InChI=1S/C5H9N3O2S/c1-3(2-4(9)10)7-8-5(6)11/h2H2,1H3,(H,9,10)(H3,6,8,11)/b7-3+
InChIKey
OHJLLZVFYGLVJE-XVNBXDOJSA-N
Compound name
(3E)-3-(carbamothioylhydrazinylidene)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.04155 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.04883 138.2
[M+Na]+ 198.03077 143.0
[M+NH4]+ 193.07537 143.8
[M+K]+ 214.00471 139.1
[M-H]- 174.03427 136.9
[M+Na-2H]- 196.01622 138.9
[M]+ 175.04100 138.2
[M]- 175.04210 138.2
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.