CID 3032519

Phenethyldithiocarbamic acid allyl ester

Structural Information

Molecular Formula
C12H15NS2
SMILES
C=CCSC(=S)NCCC1=CC=CC=C1
InChI
InChI=1S/C12H15NS2/c1-2-10-15-12(14)13-9-8-11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H,13,14)
InChIKey
LIMNEOVXRXDDAI-UHFFFAOYSA-N
Compound name
prop-2-enyl N-(2-phenylethyl)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

237.06459 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07187 150.8
[M+Na]+ 260.05381 156.8
[M-H]- 236.05731 153.5
[M+NH4]+ 255.09841 168.8
[M+K]+ 276.02775 150.6
[M+H-H2O]+ 220.06185 144.1
[M+HCOO]- 282.06279 163.4
[M+CH3COO]- 296.07844 191.5
[M+Na-2H]- 258.03926 151.2
[M]+ 237.06404 151.6
[M]- 237.06514 151.6
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

patents stripe