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

literature stripe

Patent stripe

patents stripe