CID 522033

Hexadecyl butyrate

Structural Information

Molecular Formula

C₂₀H₄₀O₂

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCC

InChI

InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20(21)18-4-2/h3-19H2,1-2H3

InChIKey

NJVKAQGGBANCKG-UHFFFAOYSA-N

Compound name

hexadecyl butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 376
Patents: 312.30283 Da
Monoisotopic Mass: 8.6
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]+	313.31011	188.2
[M+Na]+	335.29205	189.7
[M-H]-	311.29555	185.9
[M+NH4]+	330.33665	203.1
[M+K]+	351.26599	186.6
[M+H-H2O]+	295.30009	181.0
[M+HCOO]-	357.30103	207.1
[M+CH3COO]-	371.31668	212.4
[M+Na-2H]-	333.27750	186.5
[M]+	312.30228	196.3
[M]-	312.30338	196.3

Literature stripe

literature stripe

Patent stripe

patents stripe