CID 13767084

Schembl2295539

Structural Information

Molecular Formula

C₁₆H₃₀O₂

SMILES

CCCCCCCCCCC/C=C/CCC(=O)O

InChI

InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h12-13H,2-11,14-15H2,1H3,(H,17,18)/b13-12+

InChIKey

OXGMPGKZDZPDIF-OUKQBFOZSA-N

Compound name

(E)-hexadec-4-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 125
Patents: 254.22458 Da
Monoisotopic Mass: 6.4
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	168.9
[M+Na]+	277.21380	172.0
[M-H]-	253.21730	166.1
[M+NH4]+	272.25840	185.4
[M+K]+	293.18774	168.4
[M+H-H2O]+	237.22184	162.9
[M+HCOO]-	299.22278	187.8
[M+CH3COO]-	313.23843	197.0
[M+Na-2H]-	275.19925	168.9
[M]+	254.22403	172.9
[M]-	254.22513	172.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe