CID 3003328

4-allylsulfanyl-n-ethyl-benzenecarbothioamide

Structural Information

Molecular Formula
C12H15NS2
SMILES
CCNC(=S)C1=CC=C(C=C1)SCC=C
InChI
InChI=1S/C12H15NS2/c1-3-9-15-11-7-5-10(6-8-11)12(14)13-4-2/h3,5-8H,1,4,9H2,2H3,(H,13,14)
InChIKey
HWWIDWYKYCBAEM-UHFFFAOYSA-N
Compound name
N-ethyl-4-prop-2-enylsulfanylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

237.06459 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07187 150.1
[M+Na]+ 260.05381 156.8
[M-H]- 236.05731 153.1
[M+NH4]+ 255.09841 168.3
[M+K]+ 276.02775 150.6
[M+H-H2O]+ 220.06185 143.6
[M+HCOO]- 282.06279 162.6
[M+CH3COO]- 296.07844 193.2
[M+Na-2H]- 258.03926 149.9
[M]+ 237.06404 151.4
[M]- 237.06514 151.4
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

No patent data available for this compound.