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
1
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]+ 203.11003 144.8
[M+Na]+ 225.09197 150.6
[M-H]- 201.09547 147.3
[M+NH4]+ 220.13657 166.8
[M+K]+ 241.06591 148.0
[M+H-H2O]+ 185.10001 140.6
[M+HCOO]- 247.10095 156.7
[M+CH3COO]- 261.11660 180.8
[M+Na-2H]- 223.07742 143.6
[M]+ 202.10220 142.0
[M]- 202.10330 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.