CID 154699694

Ns00117438

Structural Information

Molecular Formula
C10H18O2S
SMILES
CC(C1CC2CCCCC2S1=O)O
InChI
InChI=1S/C10H18O2S/c1-7(11)10-6-8-4-2-3-5-9(8)13(10)12/h7-11H,2-6H2,1H3
InChIKey
IWTQTBVQUABYQV-UHFFFAOYSA-N
Compound name
1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

202.10275 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.110026 144.8
[M+Na]+ 225.091968 150.6
[M-H]- 201.095474 147.3
[M+NH4]+ 220.136573 166.8
[M+K]+ 241.065908 148.0
[M+H-H2O]+ 185.100010 140.6
[M+HCOO]- 247.100951 156.7
[M+CH3COO]- 261.116601 180.8
[M+Na-2H]- 223.077416 143.6
[M]+ 202.10220142 142.0
[M]- 202.10329858 142.0
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

No patent data available for this compound.