CID 106876

3-cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester

Structural Information

Molecular Formula
C13H20O3
SMILES
CCCCCC1=C(CC(C1=O)C(=O)OC)C
InChI
InChI=1S/C13H20O3/c1-4-5-6-7-10-9(2)8-11(12(10)14)13(15)16-3/h11H,4-8H2,1-3H3
InChIKey
XIKAJEZWVZFXEF-UHFFFAOYSA-N
Compound name
methyl 4-methyl-2-oxo-3-pentylcyclopent-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.14125 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.14853 151.6
[M+Na]+ 247.13047 159.3
[M-H]- 223.13397 155.2
[M+NH4]+ 242.17507 172.3
[M+K]+ 263.10441 157.6
[M+H-H2O]+ 207.13851 146.4
[M+HCOO]- 269.13945 174.1
[M+CH3COO]- 283.15510 191.8
[M+Na-2H]- 245.11592 151.4
[M]+ 224.14070 155.6
[M]- 224.14180 155.6
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.