CID 61416

Citronellyl valerate

Structural Information

Molecular Formula

C₁₅H₂₈O₂

SMILES

CCCCC(=O)OCCC(C)CCC=C(C)C

InChI

InChI=1S/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3

InChIKey

PFOJEJPZUVQHEH-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-6-enyl pentanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 236
Patents: 240.20892 Da
Monoisotopic Mass: 5.1
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]+	241.21620	164.6
[M+Na]+	263.19814	168.2
[M-H]-	239.20164	163.6
[M+NH4]+	258.24274	182.4
[M+K]+	279.17208	166.8
[M+H-H2O]+	223.20618	158.8
[M+HCOO]-	285.20712	183.4
[M+CH3COO]-	299.22277	197.6
[M+Na-2H]-	261.18359	163.2
[M]+	240.20837	168.7
[M]-	240.20947	168.7

Literature stripe

literature stripe

Patent stripe

patents stripe