CID 70011

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

Structural Information

Molecular Formula
C9H6OS2
SMILES
C1=CC=C(C=C1)C2=CC(=O)SS2
InChI
InChI=1S/C9H6OS2/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H
InChIKey
ZCDDSVYFACNQAM-UHFFFAOYSA-N
Compound name
5-phenyldithiol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

28
Patents

193.98601 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.993286 136.5
[M+Na]+ 216.975228 147.8
[M-H]- 192.978734 144.4
[M+NH4]+ 212.019833 158.9
[M+K]+ 232.949168 143.1
[M+H-H2O]+ 176.983270 131.5
[M+HCOO]- 238.984211 153.3
[M+CH3COO]- 252.999861 151.2
[M+Na-2H]- 214.960676 138.4
[M]+ 193.98546142 139.3
[M]- 193.98655858 139.3
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