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]+ 181.068156 138.0
[M+Na]+ 203.050098 145.7
[M-H]- 179.053604 142.5
[M+NH4]+ 198.094703 161.6
[M+K]+ 219.024038 143.2
[M+H-H2O]+ 163.058140 133.3
[M+HCOO]- 225.059081 154.3
[M+CH3COO]- 239.074731 179.4
[M+Na-2H]- 201.035546 139.5
[M]+ 180.06033142 138.0
[M]- 180.06142858 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