CID 20847750

3-bromo-2z-nonenoic acid

Structural Information

Molecular Formula

C₉H₁₅BrO₂

SMILES

CCCCCC/C(=C/C(=O)O)/Br

InChI

InChI=1S/C9H15BrO2/c1-2-3-4-5-6-8(10)7-9(11)12/h7H,2-6H2,1H3,(H,11,12)/b8-7-

InChIKey

FSGDUVOQJQYMNR-FPLPWBNLSA-N

Compound name

(Z)-3-bromonon-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.02554 Da
Monoisotopic Mass: 3.5
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]+	235.03282	148.2
[M+Na]+	257.01476	157.3
[M-H]-	233.01826	149.4
[M+NH4]+	252.05936	168.9
[M+K]+	272.98870	146.1
[M+H-H2O]+	217.02280	148.4
[M+HCOO]-	279.02374	165.9
[M+CH3COO]-	293.03939	187.0
[M+Na-2H]-	255.00021	151.7
[M]+	234.02499	167.0
[M]-	234.02609	167.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.