CID 220526

Nsc3420

Structural Information

Molecular Formula
C14H8Cl2N2OS2
SMILES
C1=CC(=CC=C1N=C2N(C(=O)SS2)C3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H8Cl2N2OS2/c15-9-1-5-11(6-2-9)17-13-18(14(19)21-20-13)12-7-3-10(16)4-8-12/h1-8H
InChIKey
QCICGJDACRBGMM-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-5-(4-chlorophenyl)imino-1,2,4-dithiazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.9455 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.95278 175.2
[M+Na]+ 376.93472 188.6
[M-H]- 352.93822 185.9
[M+NH4]+ 371.97932 191.8
[M+K]+ 392.90866 180.1
[M+H-H2O]+ 336.94276 169.3
[M+HCOO]- 398.94370 183.4
[M+CH3COO]- 412.95935 187.6
[M+Na-2H]- 374.92017 174.9
[M]+ 353.94495 182.0
[M]- 353.94605 182.0
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.