CID 3006706

2-oxoethyl n-benzylcarbamodithioate

Structural Information

Molecular Formula
C10H11NOS2
SMILES
C1=CC=C(C=C1)CNC(=S)SCC=O
InChI
InChI=1S/C10H11NOS2/c12-6-7-14-10(13)11-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,11,13)
InChIKey
JUQROXIZLWLOMG-UHFFFAOYSA-N
Compound name
2-oxoethyl N-benzylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

225.02821 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03549 146.3
[M+Na]+ 248.01743 153.0
[M-H]- 224.02093 149.4
[M+NH4]+ 243.06203 164.7
[M+K]+ 263.99137 147.7
[M+H-H2O]+ 208.02547 139.9
[M+HCOO]- 270.02641 159.8
[M+CH3COO]- 284.04206 187.5
[M+Na-2H]- 246.00288 147.8
[M]+ 225.02766 147.8
[M]- 225.02876 147.8
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.