CID 16205275

72596-22-6

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCC(=O)OC1(CCC(=C(C)C)CC1)C

InChI

InChI=1S/C13H22O2/c1-5-12(14)15-13(4)8-6-11(7-9-13)10(2)3/h5-9H2,1-4H3

InChIKey

AAGPAPGSTAMBHM-UHFFFAOYSA-N

Compound name

(1-methyl-4-propan-2-ylidenecyclohexyl) propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 210.16199 Da
Monoisotopic Mass: 3.2
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]+	211.169266	150.2
[M+Na]+	233.151208	154.9
[M-H]-	209.154714	153.0
[M+NH4]+	228.195813	171.0
[M+K]+	249.125148	153.8
[M+H-H2O]+	193.159250	145.5
[M+HCOO]-	255.160191	168.0
[M+CH3COO]-	269.175841	187.9
[M+Na-2H]-	231.136656	151.5
[M]+	210.16144142	148.0
[M]-	210.16253858	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe