CID 3702569

20632-12-6

Structural Information

Molecular Formula
C11H12O3
SMILES
CCC(=O)C1=CC2=C(C=C1)OCCO2
InChI
InChI=1S/C11H12O3/c1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10/h3-4,7H,2,5-6H2,1H3
InChIKey
HRZXLSBBORQKLM-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

30
Patents

192.07864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 138.9
[M+Na]+ 215.067858 145.9
[M-H]- 191.071364 144.4
[M+NH4]+ 210.112463 156.7
[M+K]+ 231.041798 146.6
[M+H-H2O]+ 175.075900 132.9
[M+HCOO]- 237.076841 157.8
[M+CH3COO]- 251.092491 182.9
[M+Na-2H]- 213.053306 147.2
[M]+ 192.07809142 140.1
[M]- 192.07918858 140.1
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