CID 17037

5-chloro-4-phenyl-3h-1,2-dithiol-3-one

Structural Information

Molecular Formula
C9H5ClOS2
SMILES
C1=CC=C(C=C1)C2=C(SSC2=O)Cl
InChI
InChI=1S/C9H5ClOS2/c10-8-7(9(11)13-12-8)6-4-2-1-3-5-6/h1-5H
InChIKey
BWTGFYQZOUAOQW-UHFFFAOYSA-N
Compound name
5-chloro-4-phenyldithiol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1271
Patents

227.94704 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.95432 142.8
[M+Na]+ 250.93626 155.3
[M-H]- 226.93976 151.0
[M+NH4]+ 245.98086 164.9
[M+K]+ 266.91020 149.1
[M+H-H2O]+ 210.94430 138.8
[M+HCOO]- 272.94524 154.9
[M+CH3COO]- 286.96089 157.3
[M+Na-2H]- 248.92171 143.6
[M]+ 227.94649 147.7
[M]- 227.94759 147.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe