CID 79457

Isobutyl 10-undecenoate

Structural Information

Molecular Formula

C₁₅H₂₈O₂

SMILES

CC(C)COC(=O)CCCCCCCCC=C

InChI

InChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-15(16)17-13-14(2)3/h4,14H,1,5-13H2,2-3H3

InChIKey

YXJSBTYPYXKWDB-UHFFFAOYSA-N

Compound name

2-methylpropyl undec-10-enoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 38
Patents: 240.20892 Da
Monoisotopic Mass: 5.5
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]+	241.216196	164.2
[M+Na]+	263.198138	168.0
[M-H]-	239.201644	163.1
[M+NH4]+	258.242743	182.0
[M+K]+	279.172078	166.1
[M+H-H2O]+	223.206180	158.3
[M+HCOO]-	285.207121	184.0
[M+CH3COO]-	299.222771	197.5
[M+Na-2H]-	261.183586	164.0
[M]+	240.20837142	169.1
[M]-	240.20946858	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe