CID 208573

3-oxo-2-phenylbutyl dimethylcarbamodithioate

Structural Information

Molecular Formula
C13H17NOS2
SMILES
CC(=O)C(CSC(=S)N(C)C)C1=CC=CC=C1
InChI
InChI=1S/C13H17NOS2/c1-10(15)12(9-17-13(16)14(2)3)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3
InChIKey
VOSKYFMOECEZHZ-UHFFFAOYSA-N
Compound name
(3-oxo-2-phenylbutyl) N,N-dimethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

267.07516 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08244 160.0
[M+Na]+ 290.06438 164.7
[M-H]- 266.06788 164.0
[M+NH4]+ 285.10898 177.1
[M+K]+ 306.03832 161.2
[M+H-H2O]+ 250.07242 152.9
[M+HCOO]- 312.07336 170.7
[M+CH3COO]- 326.08901 201.4
[M+Na-2H]- 288.04983 157.6
[M]+ 267.07461 162.7
[M]- 267.07571 162.7
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