CID 3008028

2-dimethylaminoethyl n-[(5-acetyl-2,4-dimethyl-phenyl)methyl]carbamodithioate

Structural Information

Molecular Formula
C16H24N2OS2
SMILES
CC1=CC(=C(C=C1CNC(=S)SCCN(C)C)C(=O)C)C
InChI
InChI=1S/C16H24N2OS2/c1-11-8-12(2)15(13(3)19)9-14(11)10-17-16(20)21-7-6-18(4)5/h8-9H,6-7,10H2,1-5H3,(H,17,20)
InChIKey
IWIRQQRIQMOVEH-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl N-[(5-acetyl-2,4-dimethylphenyl)methyl]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.133 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14028 174.8
[M+Na]+ 347.12222 179.8
[M-H]- 323.12572 178.8
[M+NH4]+ 342.16682 189.9
[M+K]+ 363.09616 174.9
[M+H-H2O]+ 307.13026 167.0
[M+HCOO]- 369.13120 186.1
[M+CH3COO]- 383.14685 217.6
[M+Na-2H]- 345.10767 170.8
[M]+ 324.13245 179.3
[M]- 324.13355 179.3
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.