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]+ 169.08592 135.9
[M+Na]+ 191.06786 142.8
[M-H]- 167.07136 139.2
[M+NH4]+ 186.11246 158.1
[M+K]+ 207.04180 141.7
[M+H-H2O]+ 151.07590 131.0
[M+HCOO]- 213.07684 158.5
[M+CH3COO]- 227.09249 176.2
[M+Na-2H]- 189.05331 138.1
[M]+ 168.07809 135.4
[M]- 168.07919 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.