CID 14310344

118597-91-4

Structural Information

Molecular Formula
C7H10OS
SMILES
C1[C@@H]2CSC[C@@H]2CC1=O
InChI
InChI=1S/C7H10OS/c8-7-1-5-3-9-4-6(5)2-7/h5-6H,1-4H2/t5-,6+
InChIKey
WGUHSXWRJNEGPK-OLQVQODUSA-N
Compound name
(3aR,6aS)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

142.04524 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.052516 130.4
[M+Na]+ 165.034458 138.8
[M-H]- 141.037964 135.2
[M+NH4]+ 160.079063 157.3
[M+K]+ 181.008398 137.4
[M+H-H2O]+ 125.042500 126.8
[M+HCOO]- 187.043441 148.0
[M+CH3COO]- 201.059091 170.6
[M+Na-2H]- 163.019906 131.0
[M]+ 142.04469142 129.6
[M]- 142.04578858 129.6
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