CID 162248

37172-02-4

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

CCC(C)C1CCCCC1(C=C)OC(=O)C

InChI

InChI=1S/C14H24O2/c1-5-11(3)13-9-7-8-10-14(13,6-2)16-12(4)15/h6,11,13H,2,5,7-10H2,1,3-4H3

InChIKey

KOSQMCNVEGXSCQ-UHFFFAOYSA-N

Compound name

(2-butan-2-yl-1-ethenylcyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 325
Patents: 224.17763 Da
Monoisotopic Mass: 4.1
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]+	225.184906	154.6
[M+Na]+	247.166848	158.8
[M-H]-	223.170354	157.1
[M+NH4]+	242.211453	174.8
[M+K]+	263.140788	157.4
[M+H-H2O]+	207.174890	149.6
[M+HCOO]-	269.175831	172.0
[M+CH3COO]-	283.191481	191.5
[M+Na-2H]-	245.152296	155.3
[M]+	224.17708142	152.9
[M]-	224.17817858	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe