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
1
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]+ 199.16927 151.3
[M+Na]+ 221.15121 154.9
[M-H]- 197.15471 153.8
[M+NH4]+ 216.19581 172.0
[M+K]+ 237.12515 154.6
[M+H-H2O]+ 181.15925 145.7
[M+HCOO]- 243.16019 170.3
[M+CH3COO]- 257.17584 186.3
[M+Na-2H]- 219.13666 149.8
[M]+ 198.16144 150.3
[M]- 198.16254 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.