CID 3032647

Phenethyldithiocarbamic acid ethyl ester

Structural Information

Molecular Formula
C11H15NS2
SMILES
CCSC(=S)NCCC1=CC=CC=C1
InChI
InChI=1S/C11H15NS2/c1-2-14-11(13)12-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13)
InChIKey
BVJGKPOVRSRGSG-UHFFFAOYSA-N
Compound name
ethyl N-(2-phenylethyl)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.06459 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.07187 147.1
[M+Na]+ 248.05381 153.3
[M-H]- 224.05731 150.0
[M+NH4]+ 243.09841 165.7
[M+K]+ 264.02775 147.9
[M+H-H2O]+ 208.06185 140.6
[M+HCOO]- 270.06279 159.9
[M+CH3COO]- 284.07844 189.4
[M+Na-2H]- 246.03926 148.0
[M]+ 225.06404 148.3
[M]- 225.06514 148.3
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

No patent data available for this compound.