CID 3032437

P-iododithiocarbanilic acid p-chlorobenzyl ester

Structural Information

Molecular Formula
C14H11ClINS2
SMILES
C1=CC(=CC=C1CSC(=S)NC2=CC=C(C=C2)I)Cl
InChI
InChI=1S/C14H11ClINS2/c15-11-3-1-10(2-4-11)9-19-14(18)17-13-7-5-12(16)6-8-13/h1-8H,9H2,(H,17,18)
InChIKey
PIXZZGWCRXGBLC-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)methyl N-(4-iodophenyl)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.90662 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.91390 173.6
[M+Na]+ 441.89584 174.9
[M-H]- 417.89934 172.7
[M+NH4]+ 436.94044 184.9
[M+K]+ 457.86978 172.6
[M+H-H2O]+ 401.90388 163.8
[M+HCOO]- 463.90482 178.1
[M+CH3COO]- 477.92047 180.0
[M+Na-2H]- 439.88129 162.6
[M]+ 418.90607 173.4
[M]- 418.90717 173.4
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.