CID 3035269

689-09-8

Structural Information

Molecular Formula
C4H7NO2S
SMILES
COC(=O)CC(=S)N
InChI
InChI=1S/C4H7NO2S/c1-7-4(6)2-3(5)8/h2H2,1H3,(H2,5,8)
InChIKey
DVXKSWIBOSXJRV-UHFFFAOYSA-N
Compound name
methyl 3-amino-3-sulfanylidenepropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

133.01974 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.02702 125.4
[M+Na]+ 156.00896 132.5
[M-H]- 132.01246 125.6
[M+NH4]+ 151.05356 147.1
[M+K]+ 171.98290 131.8
[M+H-H2O]+ 116.01700 120.4
[M+HCOO]- 178.01794 143.4
[M+CH3COO]- 192.03359 172.2
[M+Na-2H]- 153.99441 126.8
[M]+ 133.01919 126.2
[M]- 133.02029 126.2
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

patents stripe