CID 4684996

9-bromo-decanoic acid

Structural Information

Molecular Formula

C₁₀H₁₉BrO₂

SMILES

CC(CCCCCCCC(=O)O)Br

InChI

InChI=1S/C10H19BrO2/c1-9(11)7-5-3-2-4-6-8-10(12)13/h9H,2-8H2,1H3,(H,12,13)

InChIKey

NALSZVIUTARYSI-UHFFFAOYSA-N

Compound name

9-bromodecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 250.05684 Da
Monoisotopic Mass: 3.6
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]+	251.06412	154.5
[M+Na]+	273.04606	162.9
[M-H]-	249.04956	155.5
[M+NH4]+	268.09066	174.6
[M+K]+	289.02000	151.9
[M+H-H2O]+	233.05410	154.4
[M+HCOO]-	295.05504	171.7
[M+CH3COO]-	309.07069	191.2
[M+Na-2H]-	271.03151	157.4
[M]+	250.05629	174.4
[M]-	250.05739	174.4

Literature stripe

literature stripe

Patent stripe

patents stripe