CID 66340

2-bromotetradecanoic acid

Structural Information

Molecular Formula

C₁₄H₂₇BrO₂

SMILES

CCCCCCCCCCCCC(C(=O)O)Br

InChI

InChI=1S/C14H27BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13H,2-12H2,1H3,(H,16,17)

InChIKey

GBBKJNDQLLKTCX-UHFFFAOYSA-N

Compound name

2-bromotetradecanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 114
Patents: 306.11945 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]+	307.12673	172.8
[M+Na]+	329.10867	179.6
[M-H]-	305.11217	173.0
[M+NH4]+	324.15327	190.7
[M+K]+	345.08261	167.6
[M+H-H2O]+	289.11671	171.9
[M+HCOO]-	351.11765	188.7
[M+CH3COO]-	365.13330	202.4
[M+Na-2H]-	327.09412	173.5
[M]+	306.11890	194.0
[M]-	306.12000	194.0

Literature stripe

literature stripe

Patent stripe

patents stripe