CID 62098

4-(1,3-benzodioxol-5-yl)-2-butanone

Structural Information

Molecular Formula
C11H12O3
SMILES
CC(=O)CCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3
InChIKey
TZJLGGWGVLADDN-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

2434
Patents

192.07864 Da
Monoisotopic Mass

1.8
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

literature stripe

Patent stripe

patents stripe