CID 76622

3162-29-6

Structural Information

Molecular Formula
C9H8O3
SMILES
CC(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3
InChIKey
BMHMKWXYXFBWMI-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

1115
Patents

164.04735 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05463 130.2
[M+Na]+ 187.03657 142.7
[M+NH4]+ 182.08117 139.1
[M+K]+ 203.01051 139.7
[M-H]- 163.04007 134.4
[M+Na-2H]- 185.02202 134.7
[M]+ 164.04680 133.1
[M]- 164.04790 133.1
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