CID 98578

4968-81-4

Structural Information

Molecular Formula
C12H6O2S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC=C3
InChI
InChI=1S/C12H6O2S/c13-10-7-3-1-2-4-8(7)11(14)12-9(10)5-6-15-12/h1-6H
InChIKey
GDUFLCCHLCZVCJ-UHFFFAOYSA-N
Compound name
benzo[f][1]benzothiole-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

88
Patents

214.00885 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.01613 141.4
[M+Na]+ 236.99807 153.0
[M-H]- 213.00157 148.0
[M+NH4]+ 232.04267 165.1
[M+K]+ 252.97201 148.6
[M+H-H2O]+ 197.00611 136.9
[M+HCOO]- 259.00705 160.0
[M+CH3COO]- 273.02270 156.0
[M+Na-2H]- 234.98352 146.1
[M]+ 214.00830 144.7
[M]- 214.00940 144.7
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