CID 3023280

3-cyclohexylpropyl isobutyrate

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CC(C)C(=O)OCCCC1CCCCC1

InChI

InChI=1S/C13H24O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h11-12H,3-10H2,1-2H3

InChIKey

ZRPKJDKIHVQROS-UHFFFAOYSA-N

Compound name

3-cyclohexylpropyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 212.17763 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	213.184906	153.9
[M+Na]+	235.166848	156.3
[M-H]-	211.170354	155.8
[M+NH4]+	230.211453	172.2
[M+K]+	251.140788	155.5
[M+H-H2O]+	195.174890	147.6
[M+HCOO]-	257.175831	171.4
[M+CH3COO]-	271.191481	188.7
[M+Na-2H]-	233.152296	154.4
[M]+	212.17708142	151.8
[M]-	212.17817858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe