CID 4062738

5946-43-0

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₃

SMILES

COC(=O)C1=CC=CC=C1NC(=O)CBr

InChI

InChI=1S/C10H10BrNO3/c1-15-10(14)7-4-2-3-5-8(7)12-9(13)6-11/h2-5H,6H2,1H3,(H,12,13)

InChIKey

BTRCQDXXRNYMAS-UHFFFAOYSA-N

Compound name

methyl 2-[(2-bromoacetyl)amino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 270.9844 Da
Monoisotopic Mass: 2.4
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]+	271.99168	149.8
[M+Na]+	293.97362	159.7
[M-H]-	269.97712	155.9
[M+NH4]+	289.01822	169.3
[M+K]+	309.94756	149.4
[M+H-H2O]+	253.98166	148.7
[M+HCOO]-	315.98260	171.4
[M+CH3COO]-	329.99825	194.8
[M+Na-2H]-	291.95907	155.5
[M]+	270.98385	169.4
[M]-	270.98495	169.4

Literature stripe

literature stripe

Patent stripe

patents stripe