CID 3063141

Brn 3297973

Structural Information

Molecular Formula

C₁₂H₁₂BrNO₂

SMILES

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

InChI

InChI=1S/C12H12BrNO2/c1-12(2,7-8-13)16-11(15)9-3-5-10(14)6-4-9/h3-6H,14H2,1-2H3

InChIKey

MAQRJNMJYAEGHO-UHFFFAOYSA-N

Compound name

(4-bromo-2-methylbut-3-yn-2-yl) 4-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.00513 Da
Monoisotopic Mass: 2.8
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	158.9
[M+Na]+	303.994348	171.0
[M-H]-	279.997854	161.8
[M+NH4]+	299.038953	175.8
[M+K]+	319.968288	158.8
[M+H-H2O]+	264.002390	152.2
[M+HCOO]-	326.003331	175.1
[M+CH3COO]-	340.018981	203.1
[M+Na-2H]-	301.979796	162.9
[M]+	281.00458142	169.9
[M]-	281.00567858	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.