CID 14042949

6860-95-3

Structural Information

Molecular Formula
C11H12O3
SMILES
CC(=O)C1=CC2=C(C=C1)OC(O2)(C)C
InChI
InChI=1S/C11H12O3/c1-7(12)8-4-5-9-10(6-8)14-11(2,3)13-9/h4-6H,1-3H3
InChIKey
TXWJXRISMHEQSA-UHFFFAOYSA-N
Compound name
1-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

192.07864 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 137.8
[M+Na]+ 215.06786 147.8
[M-H]- 191.07136 144.4
[M+NH4]+ 210.11246 160.1
[M+K]+ 231.04180 148.4
[M+H-H2O]+ 175.07590 133.9
[M+HCOO]- 237.07684 159.0
[M+CH3COO]- 251.09249 183.2
[M+Na-2H]- 213.05331 145.3
[M]+ 192.07809 142.0
[M]- 192.07919 142.0
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