CID 12809126

Methyl (2e)-3-(3-oxocyclopentyl)prop-2-enoate

Structural Information

Molecular Formula
C9H12O3
SMILES
COC(=O)/C=C/C1CCC(=O)C1
InChI
InChI=1S/C9H12O3/c1-12-9(11)5-3-7-2-4-8(10)6-7/h3,5,7H,2,4,6H2,1H3/b5-3+
InChIKey
YTBSQIXNRCBMLK-HWKANZROSA-N
Compound name
methyl (E)-3-(3-oxocyclopentyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 135.9
[M+Na]+ 191.067858 142.8
[M-H]- 167.071364 139.2
[M+NH4]+ 186.112463 158.1
[M+K]+ 207.041798 141.7
[M+H-H2O]+ 151.075900 131.0
[M+HCOO]- 213.076841 158.5
[M+CH3COO]- 227.092491 176.2
[M+Na-2H]- 189.053306 138.1
[M]+ 168.07809142 135.4
[M]- 168.07918858 135.4
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.