CID 268678

S-(2-carboxyethyl) n-allylthiocarbamate

Structural Information

Molecular Formula
C7H11NO3S
SMILES
C=CCNC(=O)SCCC(=O)O
InChI
InChI=1S/C7H11NO3S/c1-2-4-8-7(11)12-5-3-6(9)10/h2H,1,3-5H2,(H,8,11)(H,9,10)
InChIKey
GDEQRGWSOAGQOB-UHFFFAOYSA-N
Compound name
3-(prop-2-enylcarbamoylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.04596 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.05324 141.0
[M+Na]+ 212.03518 146.6
[M-H]- 188.03868 139.7
[M+NH4]+ 207.07978 159.8
[M+K]+ 228.00912 144.3
[M+H-H2O]+ 172.04322 135.5
[M+HCOO]- 234.04416 157.5
[M+CH3COO]- 248.05981 179.8
[M+Na-2H]- 210.02063 141.6
[M]+ 189.04541 142.6
[M]- 189.04651 142.6
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.