CID 3966848

3260-92-2

Structural Information

Molecular Formula
C10H8O2S
SMILES
CC(=O)C1=C(C2=CC=CC=C2S1)O
InChI
InChI=1S/C10H8O2S/c1-6(11)10-9(12)7-4-2-3-5-8(7)13-10/h2-5,12H,1H3
InChIKey
XQNRBPYRMAXIOB-UHFFFAOYSA-N
Compound name
1-(3-hydroxy-1-benzothiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

23
Patents

192.0245 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.03178 137.1
[M+Na]+ 215.01372 148.3
[M-H]- 191.01722 141.9
[M+NH4]+ 210.05832 160.1
[M+K]+ 230.98766 144.7
[M+H-H2O]+ 175.02176 132.9
[M+HCOO]- 237.02270 156.5
[M+CH3COO]- 251.03835 179.0
[M+Na-2H]- 212.99917 140.6
[M]+ 192.02395 141.5
[M]- 192.02505 141.5
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