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

97
Patents

164.04735 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05463 129.9
[M+Na]+ 187.03657 138.8
[M-H]- 163.04007 136.1
[M+NH4]+ 182.08117 150.9
[M+K]+ 203.01051 139.8
[M+H-H2O]+ 147.04461 125.4
[M+HCOO]- 209.04555 151.8
[M+CH3COO]- 223.06120 176.4
[M+Na-2H]- 185.02202 137.8
[M]+ 164.04680 132.6
[M]- 164.04790 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