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
2
Annotation Hits

0
References

93
Patents

224.14125 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.148526 151.6
[M+Na]+ 247.130468 159.3
[M-H]- 223.133974 155.2
[M+NH4]+ 242.175073 172.3
[M+K]+ 263.104408 157.6
[M+H-H2O]+ 207.138510 146.4
[M+HCOO]- 269.139451 174.1
[M+CH3COO]- 283.155101 191.8
[M+Na-2H]- 245.115916 151.4
[M]+ 224.14070142 155.6
[M]- 224.14179858 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

patents stripe