CID 9570333

Acetoacetic acid, 3-(thiosemicarbazone)

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 137.0
[M+Na]+ 198.03077 141.9
[M-H]- 174.03427 136.7
[M+NH4]+ 193.07537 155.9
[M+K]+ 214.00471 140.5
[M+H-H2O]+ 158.03881 130.6
[M+HCOO]- 220.03975 155.5
[M+CH3COO]- 234.05540 184.8
[M+Na-2H]- 196.01622 137.4
[M]+ 175.04100 134.9
[M]- 175.04210 134.9
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.