CID 9579529

5-isothiazolepropanoic acid, beta-[(aminothioxomethyl)hydrazono]-3-methyl-, ethyl ester

Structural Information

Molecular Formula
C10H14N4O2S2
SMILES
CCOC(=O)C/C(=N\NC(=S)N)/C1=CC(=NS1)C
InChI
InChI=1S/C10H14N4O2S2/c1-3-16-9(15)5-7(12-13-10(11)17)8-4-6(2)14-18-8/h4H,3,5H2,1-2H3,(H3,11,13,17)/b12-7+
InChIKey
RMEPTCQEXIHXSJ-KPKJPENVSA-N
Compound name
ethyl (3E)-3-(carbamothioylhydrazinylidene)-3-(3-methyl-1,2-thiazol-5-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.05582 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06310 164.0
[M+Na]+ 309.04504 169.5
[M-H]- 285.04854 166.6
[M+NH4]+ 304.08964 180.0
[M+K]+ 325.01898 165.8
[M+H-H2O]+ 269.05308 156.1
[M+HCOO]- 331.05402 177.7
[M+CH3COO]- 345.06967 205.2
[M+Na-2H]- 307.03049 161.7
[M]+ 286.05527 165.9
[M]- 286.05637 165.9
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.