CID 519603

18781-31-2

Structural Information

Molecular Formula
C11H10OS
SMILES
CC1=C(SC2=CC=CC=C12)C(=O)C
InChI
InChI=1S/C11H10OS/c1-7-9-5-3-4-6-10(9)13-11(7)8(2)12/h3-6H,1-2H3
InChIKey
HBTQKSGOEOVCBN-UHFFFAOYSA-N
Compound name
1-(3-methyl-1-benzothiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

46
Patents

190.04524 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.05252 137.8
[M+Na]+ 213.03446 149.2
[M-H]- 189.03796 143.8
[M+NH4]+ 208.07906 161.7
[M+K]+ 229.00840 145.7
[M+H-H2O]+ 173.04250 133.2
[M+HCOO]- 235.04344 158.1
[M+CH3COO]- 249.05909 182.6
[M+Na-2H]- 211.01991 141.0
[M]+ 190.04469 142.9
[M]- 190.04579 142.9
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