CID 72707

3h-1,2-benzodithiol-3-one

Structural Information

Molecular Formula
C7H4OS2
SMILES
C1=CC=C2C(=C1)C(=O)SS2
InChI
InChI=1S/C7H4OS2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H
InChIKey
GZTYTTPPCAXUHB-UHFFFAOYSA-N
Compound name
1,2-benzodithiol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3548
Patents

167.97035 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.97763 127.0
[M+Na]+ 190.95957 140.0
[M-H]- 166.96307 133.1
[M+NH4]+ 186.00417 151.9
[M+K]+ 206.93351 135.9
[M+H-H2O]+ 150.96761 123.2
[M+HCOO]- 212.96855 144.2
[M+CH3COO]- 226.98420 142.8
[M+Na-2H]- 188.94502 131.7
[M]+ 167.96980 132.1
[M]- 167.97090 132.1
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.