CID 3032706

Carbamic acid, benzyldithio-, 4-chloro-2-nitrobenzyl ester

Structural Information

Molecular Formula
C15H13ClN2O2S2
SMILES
C1=CC=C(C=C1)CNC(=S)SCC2=C(C=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H13ClN2O2S2/c16-13-7-6-12(14(8-13)18(19)20)10-22-15(21)17-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,21)
InChIKey
WFFYCHMRRWUMBQ-UHFFFAOYSA-N
Compound name
(4-chloro-2-nitrophenyl)methyl N-benzylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0107 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.01798 173.4
[M+Na]+ 374.99992 178.6
[M-H]- 351.00342 179.0
[M+NH4]+ 370.04452 186.3
[M+K]+ 390.97386 166.7
[M+H-H2O]+ 335.00796 171.0
[M+HCOO]- 397.00890 182.8
[M+CH3COO]- 411.02455 203.8
[M+Na-2H]- 372.98537 175.4
[M]+ 352.01015 174.1
[M]- 352.01125 174.1
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.