CID 5282680

2-hexyl-2-decenoic acid

Structural Information

Molecular Formula

C₁₆H₃₀O₂

SMILES

CCCCCCC/C=C(\CCCCCC)/C(=O)O

InChI

InChI=1S/C16H30O2/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h14H,3-13H2,1-2H3,(H,17,18)/b15-14+

InChIKey

ZXZOWWGAPUWGNK-CCEZHUSRSA-N

Compound name

(E)-2-hexyldec-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 254.22458 Da
Monoisotopic Mass: 6.7
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]+	255.23186	169.5
[M+Na]+	277.21380	172.4
[M-H]-	253.21730	166.7
[M+NH4]+	272.25840	185.9
[M+K]+	293.18774	169.2
[M+H-H2O]+	237.22184	163.6
[M+HCOO]-	299.22278	187.4
[M+CH3COO]-	313.23843	197.8
[M+Na-2H]-	275.19925	168.2
[M]+	254.22403	172.8
[M]-	254.22513	172.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe