CID 5354100

Butanoic acid, 3-((aminothioxomethyl)hydrazono)-, ethyl ester

Structural Information

Molecular Formula
C7H13N3O2S
SMILES
CCOC(=O)C/C(=N/NC(=S)N)/C
InChI
InChI=1S/C7H13N3O2S/c1-3-12-6(11)4-5(2)9-10-7(8)13/h3-4H2,1-2H3,(H3,8,10,13)/b9-5+
InChIKey
WQKFYGJPNATGJS-WEVVVXLNSA-N
Compound name
ethyl (3E)-3-(carbamothioylhydrazinylidene)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.07285 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.08013 145.9
[M+Na]+ 226.06207 150.4
[M-H]- 202.06557 146.7
[M+NH4]+ 221.10667 164.5
[M+K]+ 242.03601 149.5
[M+H-H2O]+ 186.07011 138.9
[M+HCOO]- 248.07105 165.3
[M+CH3COO]- 262.08670 192.6
[M+Na-2H]- 224.04752 145.8
[M]+ 203.07230 146.3
[M]- 203.07340 146.3
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.