CID 3032777

Benzyldithiocarbamic acid p-chlorobenzyl ester

Structural Information

Molecular Formula
C15H14ClNS2
SMILES
C1=CC=C(C=C1)CNC(=S)SCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H14ClNS2/c16-14-8-6-13(7-9-14)11-19-15(18)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)
InChIKey
YTDNLHCEIYRLJE-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)methyl N-benzylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.0256 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.03288 163.8
[M+Na]+ 330.01482 171.4
[M-H]- 306.01832 170.0
[M+NH4]+ 325.05942 180.1
[M+K]+ 345.98876 163.1
[M+H-H2O]+ 290.02286 157.7
[M+HCOO]- 352.02380 172.8
[M+CH3COO]- 366.03945 174.6
[M+Na-2H]- 328.00027 164.9
[M]+ 307.02505 166.5
[M]- 307.02615 166.5
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.