CID 57349543

38006-16-5

Structural Information

Molecular Formula
C11H8OS
SMILES
C1CC(=O)C2=C1SC3=CC=CC=C32
InChI
InChI=1S/C11H8OS/c12-8-5-6-10-11(8)7-3-1-2-4-9(7)13-10/h1-4H,5-6H2
InChIKey
VUQNVBHDBXJWMA-UHFFFAOYSA-N
Compound name
2,3-dihydrocyclopenta[b][1]benzothiol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

188.02959 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03687 137.8
[M+Na]+ 211.01881 150.1
[M-H]- 187.02231 144.9
[M+NH4]+ 206.06341 164.6
[M+K]+ 226.99275 146.3
[M+H-H2O]+ 171.02685 134.3
[M+HCOO]- 233.02779 158.7
[M+CH3COO]- 247.04344 153.4
[M+Na-2H]- 209.00426 141.5
[M]+ 188.02904 142.1
[M]- 188.03014 142.2
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

patents stripe