CID 3008037

Carbamodithioic acid, [(4-chlorophenyl)methyl]-, 2-(4-methyl-1-piperazinyl)ethyl ester

Structural Information

Molecular Formula
C15H22ClN3S2
SMILES
CN1CCN(CC1)CCSC(=S)NCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H22ClN3S2/c1-18-6-8-19(9-7-18)10-11-21-15(20)17-12-13-2-4-14(16)5-3-13/h2-5H,6-12H2,1H3,(H,17,20)
InChIKey
NDPMEKHTVXDKPB-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)ethyl N-[(4-chlorophenyl)methyl]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.09436 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10164 173.3
[M+Na]+ 366.08358 178.5
[M-H]- 342.08708 175.8
[M+NH4]+ 361.12818 185.5
[M+K]+ 382.05752 170.9
[M+H-H2O]+ 326.09162 165.8
[M+HCOO]- 388.09256 175.6
[M+CH3COO]- 402.10821 208.7
[M+Na-2H]- 364.06903 171.3
[M]+ 343.09381 173.1
[M]- 343.09491 173.1
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.