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]+ 190.053236 141.0
[M+Na]+ 212.035178 146.6
[M-H]- 188.038684 139.7
[M+NH4]+ 207.079783 159.8
[M+K]+ 228.009118 144.3
[M+H-H2O]+ 172.043220 135.5
[M+HCOO]- 234.044161 157.5
[M+CH3COO]- 248.059811 179.8
[M+Na-2H]- 210.020626 141.6
[M]+ 189.04541142 142.6
[M]- 189.04650858 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.