CID 6532

Linalyl isobutyrate

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

CC(C)C(=O)OC(C)(CCC=C(C)C)C=C

InChI

InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3

InChIKey

JZIARAQCPRDGAC-UHFFFAOYSA-N

Compound name

3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3
References: 1182
Patents: 224.17763 Da
Monoisotopic Mass: 4.3
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	156.0
[M+Na]+	247.166848	160.9
[M-H]-	223.170354	155.7
[M+NH4]+	242.211453	174.5
[M+K]+	263.140788	159.5
[M+H-H2O]+	207.174890	151.4
[M+HCOO]-	269.175831	173.9
[M+CH3COO]-	283.191481	194.0
[M+Na-2H]-	245.152296	156.2
[M]+	224.17708142	158.7
[M]-	224.17817858	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe