CID 58891822

Methyl 5-acetamido-2-bromobenzoate

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₃

SMILES

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

InChI

InChI=1S/C10H10BrNO3/c1-6(13)12-7-3-4-9(11)8(5-7)10(14)15-2/h3-5H,1-2H3,(H,12,13)

InChIKey

WZEICCRWPIHKCK-UHFFFAOYSA-N

Compound name

methyl 5-acetamido-2-bromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 270.9844 Da
Monoisotopic Mass: 1.6
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]+	271.991676	149.0
[M+Na]+	293.973618	159.8
[M-H]-	269.977124	155.5
[M+NH4]+	289.018223	168.8
[M+K]+	309.947558	149.5
[M+H-H2O]+	253.981660	148.1
[M+HCOO]-	315.982601	170.6
[M+CH3COO]-	329.998251	195.9
[M+Na-2H]-	291.959066	154.1
[M]+	270.98385142	169.0
[M]-	270.98494858	169.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe