CID 3076205

Brn 4748492

Structural Information

Molecular Formula

C₁₃H₁₄BrNO₂

SMILES

CN(C)CC#CCOC(=O)C1=CC=C(C=C1)Br

InChI

InChI=1S/C13H14BrNO2/c1-15(2)9-3-4-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,9-10H2,1-2H3

InChIKey

FPIFHWVGBQOFQI-UHFFFAOYSA-N

Compound name

4-(dimethylamino)but-2-ynyl 4-bromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.02078 Da
Monoisotopic Mass: 2.6
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	157.8
[M+Na]+	318.009998	169.6
[M-H]-	294.013504	161.9
[M+NH4]+	313.054603	175.0
[M+K]+	333.983938	158.0
[M+H-H2O]+	278.018040	150.3
[M+HCOO]-	340.018981	176.2
[M+CH3COO]-	354.034631	208.2
[M+Na-2H]-	315.995446	161.5
[M]+	295.02023142	171.5
[M]-	295.02132858	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.