CID 3063284

100380-45-8

Structural Information

Molecular Formula

C₁₃H₁₄BrNO₂

SMILES

CCC(C)(C#CBr)OC(=O)C1=CC=C(C=C1)N

InChI

InChI=1S/C13H14BrNO2/c1-3-13(2,8-9-14)17-12(16)10-4-6-11(15)7-5-10/h4-7H,3,15H2,1-2H3

InChIKey

HGMXMZRLNUIVHU-UHFFFAOYSA-N

Compound name

(1-bromo-3-methylpent-1-yn-3-yl) 4-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.02078 Da
Monoisotopic Mass: 3.4
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	162.9
[M+Na]+	318.009998	174.6
[M-H]-	294.013504	165.6
[M+NH4]+	313.054603	179.3
[M+K]+	333.983938	162.2
[M+H-H2O]+	278.018040	156.0
[M+HCOO]-	340.018981	178.9
[M+CH3COO]-	354.034631	205.6
[M+Na-2H]-	315.995446	166.4
[M]+	295.02023142	174.2
[M]-	295.02132858	174.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.