CID 834693

2-(1,3-benzodioxol-5-ylmethylene)cyclopentanone

Structural Information

Molecular Formula
C13H12O3
SMILES
C1C/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)C1
InChI
InChI=1S/C13H12O3/c14-11-3-1-2-10(11)6-9-4-5-12-13(7-9)16-8-15-12/h4-7H,1-3,8H2/b10-6+
InChIKey
WGPZONFYCCSFLS-UXBLZVDNSA-N
Compound name
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.07864 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08592 145.4
[M+Na]+ 239.06786 153.3
[M-H]- 215.07136 154.2
[M+NH4]+ 234.11246 165.8
[M+K]+ 255.04180 152.1
[M+H-H2O]+ 199.07590 140.9
[M+HCOO]- 261.07684 166.4
[M+CH3COO]- 275.09249 159.2
[M+Na-2H]- 237.05331 149.1
[M]+ 216.07809 145.1
[M]- 216.07919 145.1
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

No patent data available for this compound.