CID 5365882

Citronellyl crotonate

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

C/C=C/C(=O)OCCC(C)CCC=C(C)C

InChI

InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,7-8,13H,6,9-11H2,1-4H3/b7-5+

InChIKey

MYGZJMACIRJNPL-FNORWQNLSA-N

Compound name

3,7-dimethyloct-6-enyl (E)-but-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 26
Patents: 224.17763 Da
Monoisotopic Mass: 4.6
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	158.2
[M+Na]+	247.166848	162.7
[M-H]-	223.170354	157.6
[M+NH4]+	242.211453	176.7
[M+K]+	263.140788	160.9
[M+H-H2O]+	207.174890	152.8
[M+HCOO]-	269.175831	177.6
[M+CH3COO]-	283.191481	193.1
[M+Na-2H]-	245.152296	157.4
[M]+	224.17708142	161.3
[M]-	224.17817858	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe