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]+ 419.913896 173.6
[M+Na]+ 441.895838 174.9
[M-H]- 417.899344 172.7
[M+NH4]+ 436.940443 184.9
[M+K]+ 457.869778 172.6
[M+H-H2O]+ 401.903880 163.8
[M+HCOO]- 463.904821 178.1
[M+CH3COO]- 477.920471 180.0
[M+Na-2H]- 439.881286 162.6
[M]+ 418.90607142 173.4
[M]- 418.90716858 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.