CID 89964

23023-13-4

Structural Information

Molecular Formula
C11H12O3
SMILES
CCC(=O)CC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C11H12O3/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6H,2,5,7H2,1H3
InChIKey
SWKXHWCUDGJLNA-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

192.07864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 139.8
[M+Na]+ 215.06786 147.8
[M-H]- 191.07136 145.6
[M+NH4]+ 210.11246 159.6
[M+K]+ 231.04180 148.2
[M+H-H2O]+ 175.07590 134.8
[M+HCOO]- 237.07684 160.9
[M+CH3COO]- 251.09249 182.4
[M+Na-2H]- 213.05331 146.5
[M]+ 192.07809 143.1
[M]- 192.07919 143.1
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