CID 1958632

4h,5h,6h-cyclopenta[b]thiophen-4-one

Structural Information

Molecular Formula
C7H6OS
SMILES
C1CC(=O)C2=C1SC=C2
InChI
InChI=1S/C7H6OS/c8-6-1-2-7-5(6)3-4-9-7/h3-4H,1-2H2
InChIKey
KOBLGOHFGYWCRC-UHFFFAOYSA-N
Compound name
5,6-dihydrocyclopenta[b]thiophen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

138.01393 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.02121 126.6
[M+Na]+ 161.00315 137.2
[M-H]- 137.00665 132.3
[M+NH4]+ 156.04775 153.9
[M+K]+ 176.97709 135.3
[M+H-H2O]+ 121.01119 123.1
[M+HCOO]- 183.01213 147.2
[M+CH3COO]- 197.02778 142.3
[M+Na-2H]- 158.98860 129.2
[M]+ 138.01338 128.7
[M]- 138.01448 128.7
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