CID 135492122

Ns00018091

Structural Information

Molecular Formula

C₁₂H₁₂BrNO₂

SMILES

CC(=C(C=NC1=CC=C(C=C1)Br)C(=O)C)O

InChI

InChI=1S/C12H12BrNO2/c1-8(15)12(9(2)16)7-14-11-5-3-10(13)4-6-11/h3-7,15H,1-2H3

InChIKey

JGIDPZQNGMHQPB-UHFFFAOYSA-N

Compound name

3-[(4-bromophenyl)iminomethyl]-4-hydroxypent-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 281.00513 Da
Monoisotopic Mass: 3.0
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]+	282.012406	155.4
[M+Na]+	303.994348	164.6
[M-H]-	279.997854	161.3
[M+NH4]+	299.038953	174.4
[M+K]+	319.968288	153.2
[M+H-H2O]+	264.002390	154.3
[M+HCOO]-	326.003331	175.3
[M+CH3COO]-	340.018981	198.5
[M+Na-2H]-	301.979796	158.8
[M]+	281.00458142	173.1
[M]-	281.00567858	173.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.