CID 3047608

63754-87-0

Structural Information

Molecular Formula

C₁₃H₁₄BrNO₂

SMILES

CC1=CC(=CC(=C1O)C(=O)NC(C)(C)C#C)Br

InChI

InChI=1S/C13H14BrNO2/c1-5-13(3,4)15-12(17)10-7-9(14)6-8(2)11(10)16/h1,6-7,16H,2-4H3,(H,15,17)

InChIKey

IASKSUKHCSTEKQ-UHFFFAOYSA-N

Compound name

5-bromo-2-hydroxy-3-methyl-N-(2-methylbut-3-yn-2-yl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.02078 Da
Monoisotopic Mass: 3.9
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]+	296.028056	161.5
[M+Na]+	318.009998	174.1
[M-H]-	294.013504	164.0
[M+NH4]+	313.054603	177.8
[M+K]+	333.983938	161.5
[M+H-H2O]+	278.018040	155.1
[M+HCOO]-	340.018981	176.6
[M+CH3COO]-	354.034631	206.6
[M+Na-2H]-	315.995446	164.3
[M]+	295.02023142	172.7
[M]-	295.02132858	172.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.