CID 312027

2-acetyldibenzothiophene

Structural Information

Molecular Formula
C14H10OS
SMILES
CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C32
InChI
InChI=1S/C14H10OS/c1-9(15)10-6-7-14-12(8-10)11-4-2-3-5-13(11)16-14/h2-8H,1H3
InChIKey
NTHRMQKFNGUJPH-UHFFFAOYSA-N
Compound name
1-dibenzothiophen-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

226.04524 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.05252 146.9
[M+Na]+ 249.03446 158.4
[M-H]- 225.03796 153.6
[M+NH4]+ 244.07906 170.2
[M+K]+ 265.00840 153.7
[M+H-H2O]+ 209.04250 142.0
[M+HCOO]- 271.04344 166.2
[M+CH3COO]- 285.05909 161.4
[M+Na-2H]- 247.01991 151.7
[M]+ 226.04469 152.0
[M]- 226.04579 152.0
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

patents stripe