CID 834693

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

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]+ 217.085916 145.4
[M+Na]+ 239.067858 153.3
[M-H]- 215.071364 154.2
[M+NH4]+ 234.112463 165.8
[M+K]+ 255.041798 152.1
[M+H-H2O]+ 199.075900 140.9
[M+HCOO]- 261.076841 166.4
[M+CH3COO]- 275.092491 159.2
[M+Na-2H]- 237.053306 149.1
[M]+ 216.07809142 145.1
[M]- 216.07918858 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.