CID 3032705

Benzyldithiocarbamic acid p-nitrobenzyl ester

Structural Information

Molecular Formula
C15H14N2O2S2
SMILES
C1=CC=C(C=C1)CNC(=S)SCC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H14N2O2S2/c18-17(19)14-8-6-13(7-9-14)11-21-15(20)16-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,20)
InChIKey
RUUXDPYWXUBGKL-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl N-benzylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.04968 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.05696 167.3
[M+Na]+ 341.03890 171.7
[M-H]- 317.04240 172.8
[M+NH4]+ 336.08350 180.5
[M+K]+ 357.01284 160.8
[M+H-H2O]+ 301.04694 163.5
[M+HCOO]- 363.04788 181.3
[M+CH3COO]- 377.06353 199.1
[M+Na-2H]- 339.02435 170.4
[M]+ 318.04913 165.5
[M]- 318.05023 165.5
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.