CID 85741

Terpinyl valerate

Structural Information

Molecular Formula

C₁₅H₂₆O₂

SMILES

CCCCC(=O)OC(C)(C)C1CCC(=CC1)C

InChI

InChI=1S/C15H26O2/c1-5-6-7-14(16)17-15(3,4)13-10-8-12(2)9-11-13/h8,13H,5-7,9-11H2,1-4H3

InChIKey

GIHNOWFSKYCHNL-UHFFFAOYSA-N

Compound name

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl pentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 238.19328 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]+	239.200556	159.3
[M+Na]+	261.182498	163.6
[M-H]-	237.186004	161.9
[M+NH4]+	256.227103	177.2
[M+K]+	277.156438	162.1
[M+H-H2O]+	221.190540	153.5
[M+HCOO]-	283.191481	177.1
[M+CH3COO]-	297.207131	195.0
[M+Na-2H]-	259.167946	161.3
[M]+	238.19273142	160.0
[M]-	238.19382858	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe