CID 3001545

165549-89-3

Structural Information

Molecular Formula
C13H16ClNOS2
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)SCC=C
InChI
InChI=1S/C13H16ClNOS2/c1-4-7-18-12-8-10(5-6-11(12)14)15-13(17)16-9(2)3/h4-6,8-9H,1,7H2,2-3H3,(H,15,17)
InChIKey
HJVXCCXIBQDGCY-UHFFFAOYSA-N
Compound name
O-propan-2-yl N-(4-chloro-3-prop-2-enylsulfanylphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.0362 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.04348 163.3
[M+Na]+ 324.02542 170.3
[M-H]- 300.02892 166.6
[M+NH4]+ 319.07002 180.0
[M+K]+ 339.99936 163.3
[M+H-H2O]+ 284.03346 158.0
[M+HCOO]- 346.03440 170.2
[M+CH3COO]- 360.05005 203.0
[M+Na-2H]- 322.01087 161.0
[M]+ 301.03565 167.9
[M]- 301.03675 167.9
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.