CID 87652

10-undecenoic acid, pentyl ester

Structural Information

Molecular Formula

C₁₆H₃₀O₂

SMILES

CCCCCOC(=O)CCCCCCCCC=C

InChI

InChI=1S/C16H30O2/c1-3-5-7-8-9-10-11-12-14-16(17)18-15-13-6-4-2/h3H,1,4-15H2,2H3

InChIKey

UODPTRHAWGAWQL-UHFFFAOYSA-N

Compound name

pentyl undec-10-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 254.22458 Da
Monoisotopic Mass: 6.0
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]+	255.231856	168.3
[M+Na]+	277.213798	171.9
[M-H]-	253.217304	166.9
[M+NH4]+	272.258403	185.6
[M+K]+	293.187738	169.2
[M+H-H2O]+	237.221840	162.1
[M+HCOO]-	299.222781	188.8
[M+CH3COO]-	313.238431	199.7
[M+Na-2H]-	275.199246	168.9
[M]+	254.22403142	174.3
[M]-	254.22512858	174.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe