CID 91996754

Butanoic acid, 2-methyl-5-(1-methylethyl)cyclopentyl ester

Structural Information

Molecular Formula
C13H24O2
SMILES
CCCC(=O)OC1C(CCC1C(C)C)C
InChI
InChI=1S/C13H24O2/c1-5-6-12(14)15-13-10(4)7-8-11(13)9(2)3/h9-11,13H,5-8H2,1-4H3
InChIKey
IKPOQDCIDLEBJK-UHFFFAOYSA-N
Compound name
(2-methyl-5-propan-2-ylcyclopentyl) butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

212.17763 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.184906 153.4
[M+Na]+ 235.166848 158.7
[M-H]- 211.170354 156.4
[M+NH4]+ 230.211453 174.3
[M+K]+ 251.140788 157.7
[M+H-H2O]+ 195.174890 148.2
[M+HCOO]- 257.175831 173.0
[M+CH3COO]- 271.191481 190.7
[M+Na-2H]- 233.152296 151.5
[M]+ 212.17708142 154.2
[M]- 212.17817858 154.2
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.