CID 12231501

1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethan-1-one

Structural Information

Molecular Formula
C10H12OS
SMILES
CC(=O)C1=CC2=C(S1)CCCC2
InChI
InChI=1S/C10H12OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h6H,2-5H2,1H3
InChIKey
OOVKGAIPPWKBGJ-UHFFFAOYSA-N
Compound name
1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

180.06088 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06816 138.0
[M+Na]+ 203.05010 145.7
[M-H]- 179.05360 142.5
[M+NH4]+ 198.09470 161.6
[M+K]+ 219.02404 143.2
[M+H-H2O]+ 163.05814 133.3
[M+HCOO]- 225.05908 154.3
[M+CH3COO]- 239.07473 179.4
[M+Na-2H]- 201.03555 139.5
[M]+ 180.06033 138.0
[M]- 180.06143 138.0
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