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

3665
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

literature stripe

Patent stripe

patents stripe