CID 21414363

3-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one

Structural Information

Molecular Formula
C11H11ClO3
SMILES
C1COC2=C(O1)C=CC(=C2)C(=O)CCCl
InChI
InChI=1S/C11H11ClO3/c12-4-3-9(13)8-1-2-10-11(7-8)15-6-5-14-10/h1-2,7H,3-6H2
InChIKey
NLQJAQIXEFYSKJ-UHFFFAOYSA-N
Compound name
3-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

226.03967 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.046946 145.6
[M+Na]+ 249.028888 153.3
[M-H]- 225.032394 150.9
[M+NH4]+ 244.073493 162.9
[M+K]+ 265.002828 152.2
[M+H-H2O]+ 209.036930 140.3
[M+HCOO]- 271.037871 159.9
[M+CH3COO]- 285.053521 186.7
[M+Na-2H]- 247.014336 153.3
[M]+ 226.03912142 148.8
[M]- 226.04021858 148.8
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