CID 89805

2-acetylbenzothiophene

Structural Information

Molecular Formula
C10H8OS
SMILES
CC(=O)C1=CC2=CC=CC=C2S1
InChI
InChI=1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
InChIKey
SGSGCQGCVKWRNM-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

561
Patents

176.02959 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.03687 133.9
[M+Na]+ 199.01881 144.9
[M-H]- 175.02231 139.7
[M+NH4]+ 194.06341 158.0
[M+K]+ 214.99275 141.6
[M+H-H2O]+ 159.02685 129.3
[M+HCOO]- 221.02779 154.6
[M+CH3COO]- 235.04344 149.1
[M+Na-2H]- 197.00426 138.2
[M]+ 176.02904 138.3
[M]- 176.03014 138.3
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

patents stripe