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]+ 167.052516 133.1
[M+Na]+ 189.034458 139.1
[M-H]- 165.037964 138.7
[M+NH4]+ 184.079063 155.4
[M+K]+ 205.008398 140.1
[M+H-H2O]+ 149.042500 129.4
[M+HCOO]- 211.043441 149.9
[M+CH3COO]- 225.059091 146.2
[M+Na-2H]- 187.019906 135.5
[M]+ 166.04469142 129.9
[M]- 166.04578858 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