CID 59738009

4h,5h,6h,7h,8h-cyclohepta[b]thiophen-5-one

Structural Information

Molecular Formula
C9H10OS
SMILES
C1CC(=O)CC2=C(C1)SC=C2
InChI
InChI=1S/C9H10OS/c10-8-2-1-3-9-7(6-8)4-5-11-9/h4-5H,1-3,6H2
InChIKey
JHMCORBTLXPQHU-UHFFFAOYSA-N
Compound name
4,6,7,8-tetrahydrocyclohepta[b]thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

166.04524 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05252 133.1
[M+Na]+ 189.03446 139.1
[M-H]- 165.03796 138.7
[M+NH4]+ 184.07906 155.4
[M+K]+ 205.00840 140.1
[M+H-H2O]+ 149.04250 129.4
[M+HCOO]- 211.04344 149.9
[M+CH3COO]- 225.05909 146.2
[M+Na-2H]- 187.01991 135.5
[M]+ 166.04469 129.9
[M]- 166.04579 129.9
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