CID 3003327

4-allylsulfanyl-n-methyl-benzenecarbothioamide

Structural Information

Molecular Formula
C11H13NS2
SMILES
CNC(=S)C1=CC=C(C=C1)SCC=C
InChI
InChI=1S/C11H13NS2/c1-3-8-14-10-6-4-9(5-7-10)11(13)12-2/h3-7H,1,8H2,2H3,(H,12,13)
InChIKey
WTNDEVLAWQLNFI-UHFFFAOYSA-N
Compound name
N-methyl-4-prop-2-enylsulfanylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

223.04893 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.05621 145.9
[M+Na]+ 246.03815 153.0
[M-H]- 222.04165 149.1
[M+NH4]+ 241.08275 164.6
[M+K]+ 262.01209 147.0
[M+H-H2O]+ 206.04619 139.6
[M+HCOO]- 268.04713 158.7
[M+CH3COO]- 282.06278 190.3
[M+Na-2H]- 244.02360 146.2
[M]+ 223.04838 146.8
[M]- 223.04948 146.8
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

No patent data available for this compound.