CID 3034637

56624-44-3

Structural Information

Molecular Formula
C12H15NO2S2
SMILES
COC(=O)CCSC(=S)NCC1=CC=CC=C1
InChI
InChI=1S/C12H15NO2S2/c1-15-11(14)7-8-17-12(16)13-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,16)
InChIKey
RMIDAWHSPFYENA-UHFFFAOYSA-N
Compound name
methyl 3-(benzylcarbamothioylsulfanyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.0544 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.06168 159.3
[M+Na]+ 292.04362 164.5
[M-H]- 268.04712 161.9
[M+NH4]+ 287.08822 175.7
[M+K]+ 308.01756 159.7
[M+H-H2O]+ 252.05166 152.2
[M+HCOO]- 314.05260 171.3
[M+CH3COO]- 328.06825 195.5
[M+Na-2H]- 290.02907 159.0
[M]+ 269.05385 162.2
[M]- 269.05495 162.2
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.