CID 3008041

2-dimethylaminoethyl n-[(4-phenylphenyl)methyl]carbamodithioate

Structural Information

Molecular Formula
C18H22N2S2
SMILES
CN(C)CCSC(=S)NCC1=CC=C(C=C1)C2=CC=CC=C2
InChI
InChI=1S/C18H22N2S2/c1-20(2)12-13-22-18(21)19-14-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,19,21)
InChIKey
FOBXNTBTZOYSHH-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl N-[(4-phenylphenyl)methyl]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.12244 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12972 175.2
[M+Na]+ 353.11166 180.0
[M-H]- 329.11516 181.9
[M+NH4]+ 348.15626 189.7
[M+K]+ 369.08560 173.6
[M+H-H2O]+ 313.11970 166.6
[M+HCOO]- 375.12064 188.8
[M+CH3COO]- 389.13629 214.8
[M+Na-2H]- 351.09711 175.4
[M]+ 330.12189 177.3
[M]- 330.12299 177.3
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.