CID 736223

138825-96-4

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₃

SMILES

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

InChI

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

InChIKey

CPARHIBNDSEJGR-UHFFFAOYSA-N

Compound name

methyl 2-acetamido-5-bromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 270.9844 Da
Monoisotopic Mass: 2.3
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

literature stripe

Patent stripe

patents stripe