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
3
Annotation Hits

0
References

43
Patents

192.07864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 139.8
[M+Na]+ 215.067858 147.8
[M-H]- 191.071364 145.6
[M+NH4]+ 210.112463 159.6
[M+K]+ 231.041798 148.2
[M+H-H2O]+ 175.075900 134.8
[M+HCOO]- 237.076841 160.9
[M+CH3COO]- 251.092491 182.4
[M+Na-2H]- 213.053306 146.5
[M]+ 192.07809142 143.1
[M]- 192.07918858 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