CID 82610

P-t-butylcyclohexyl propionate

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCC(=O)OC1CCC(CC1)C(C)(C)C

InChI

InChI=1S/C13H24O2/c1-5-12(14)15-11-8-6-10(7-9-11)13(2,3)4/h10-11H,5-9H2,1-4H3

InChIKey

QYJZYJNCDKAFJR-UHFFFAOYSA-N

Compound name

(4-tert-butylcyclohexyl) propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 25
Patents: 212.17763 Da
Monoisotopic Mass: 3.8
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	151.9
[M+Na]+	235.166848	156.1
[M-H]-	211.170354	154.5
[M+NH4]+	230.211453	170.9
[M+K]+	251.140788	155.3
[M+H-H2O]+	195.174890	146.7
[M+HCOO]-	257.175831	168.9
[M+CH3COO]-	271.191481	188.7
[M+Na-2H]-	233.152296	154.0
[M]+	212.17708142	150.4
[M]-	212.17817858	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe