CID 3024057

1,3-dimethylbutyl cyclopentanecarboxylate

Structural Information

Molecular Formula
C12H22O2
SMILES
CC(C)CC(C)OC(=O)C1CCCC1
InChI
InChI=1S/C12H22O2/c1-9(2)8-10(3)14-12(13)11-6-4-5-7-11/h9-11H,4-8H2,1-3H3
InChIKey
AGGULZKSGBOSKI-UHFFFAOYSA-N
Compound name
4-methylpentan-2-yl cyclopentanecarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

198.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.169266 151.3
[M+Na]+ 221.151208 154.9
[M-H]- 197.154714 153.8
[M+NH4]+ 216.195813 172.0
[M+K]+ 237.125148 154.6
[M+H-H2O]+ 181.159250 145.7
[M+HCOO]- 243.160191 170.3
[M+CH3COO]- 257.175841 186.3
[M+Na-2H]- 219.136656 149.8
[M]+ 198.16144142 150.3
[M]- 198.16253858 150.3
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.