CID 5365991

Neryl isobutyrate

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

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

InChI

InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9-

InChIKey

OGJYXQFXLSCKTP-LCYFTJDESA-N

Compound name

[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 1720
Patents: 224.17763 Da
Monoisotopic Mass: 4.5
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]+	225.18491	158.0
[M+Na]+	247.16685	162.3
[M-H]-	223.17035	157.4
[M+NH4]+	242.21145	176.4
[M+K]+	263.14079	160.9
[M+H-H2O]+	207.17489	152.7
[M+HCOO]-	269.17583	176.4
[M+CH3COO]-	283.19148	193.9
[M+Na-2H]-	245.15230	156.0
[M]+	224.17708	160.3
[M]-	224.17818	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe