CID 88025427

Lavandulyl butyrate

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

CCCC(=O)OCC(CC=C(C)C)C(=C)C

InChI

InChI=1S/C14H24O2/c1-6-7-14(15)16-10-13(12(4)5)9-8-11(2)3/h8,13H,4,6-7,9-10H2,1-3,5H3

InChIKey

ROJSUZRYGHOLJL-UHFFFAOYSA-N

Compound name

(5-methyl-2-prop-1-en-2-ylhex-4-enyl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 224.17763 Da
Monoisotopic Mass: 4.4
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	157.8
[M+Na]+	247.166848	162.0
[M-H]-	223.170354	157.2
[M+NH4]+	242.211453	176.1
[M+K]+	263.140788	160.6
[M+H-H2O]+	207.174890	152.5
[M+HCOO]-	269.175831	176.2
[M+CH3COO]-	283.191481	194.6
[M+Na-2H]-	245.152296	155.8
[M]+	224.17708142	160.2
[M]-	224.17817858	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe