CID 13731006

33842-14-7

Structural Information

Molecular Formula
C9H8O3
SMILES
CC(=O)C1=C2C(=CC=C1)OCO2
InChI
InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8-9(7)12-5-11-8/h2-4H,5H2,1H3
InChIKey
OFSKUXTYCXGOIU-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

164.04735 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.054626 129.9
[M+Na]+ 187.036568 138.8
[M-H]- 163.040074 136.1
[M+NH4]+ 182.081173 150.9
[M+K]+ 203.010508 139.8
[M+H-H2O]+ 147.044610 125.4
[M+HCOO]- 209.045551 151.8
[M+CH3COO]- 223.061201 176.4
[M+Na-2H]- 185.022016 137.8
[M]+ 164.04680142 132.6
[M]- 164.04789858 132.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe