CID 47087

Usaf t-11

Structural Information

Molecular Formula
C12H15NO2S2
SMILES
CN(CC1=CC=CC=C1)C(=S)SCC(=O)OC
InChI
InChI=1S/C12H15NO2S2/c1-13(8-10-6-4-3-5-7-10)12(16)17-9-11(14)15-2/h3-7H,8-9H2,1-2H3
InChIKey
WALPFCHWMYDJPG-UHFFFAOYSA-N
Compound name
methyl 2-[benzyl(methyl)carbamothioyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.0544 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.06168 159.8
[M+Na]+ 292.04362 165.1
[M-H]- 268.04712 163.9
[M+NH4]+ 287.08822 176.9
[M+K]+ 308.01756 161.8
[M+H-H2O]+ 252.05166 152.6
[M+HCOO]- 314.05260 172.2
[M+CH3COO]- 328.06825 198.9
[M+Na-2H]- 290.02907 158.9
[M]+ 269.05385 164.0
[M]- 269.05495 164.0
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.