CID 14843414

1-bromohexadecan-2-one

Structural Information

Molecular Formula

C₁₆H₃₁BrO

SMILES

CCCCCCCCCCCCCCC(=O)CBr

InChI

InChI=1S/C16H31BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h2-15H2,1H3

InChIKey

ICZYLTOWIBJLIK-UHFFFAOYSA-N

Compound name

1-bromohexadecan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 318.15582 Da
Monoisotopic Mass: 7.6
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]+	319.16310	177.6
[M+Na]+	341.14504	184.3
[M-H]-	317.14854	178.8
[M+NH4]+	336.18964	195.9
[M+K]+	357.11898	172.0
[M+H-H2O]+	301.15308	176.4
[M+HCOO]-	363.15402	195.0
[M+CH3COO]-	377.16967	208.0
[M+Na-2H]-	339.13049	179.0
[M]+	318.15527	200.6
[M]-	318.15637	200.6

Literature stripe

literature stripe

Patent stripe

patents stripe