CID 2736822

Methyl 16-bromohexadecanoate

Structural Information

Molecular Formula

C₁₇H₃₃BrO₂

SMILES

COC(=O)CCCCCCCCCCCCCCCBr

InChI

InChI=1S/C17H33BrO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-16H2,1H3

InChIKey

ZYTQDEJMRYPSHE-UHFFFAOYSA-N

Compound name

methyl 16-bromohexadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 201
Patents: 348.16638 Da
Monoisotopic Mass: 7.3
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]+	349.17366	183.4
[M+Na]+	371.15560	182.6
[M+NH4]+	366.20020	185.8
[M+K]+	387.12954	180.6
[M-H]-	347.15910	180.8
[M+Na-2H]-	369.14105	181.1
[M]+	348.16583	181.1
[M]-	348.16693	181.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe