CID 14233596

4-bromo-2-acetamidobenzoic acid

Structural Information

Molecular Formula

C₉H₈BrNO₃

SMILES

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

InChI

InChI=1S/C9H8BrNO3/c1-5(12)11-8-4-6(10)2-3-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)

InChIKey

HODOWTASDNNNCT-UHFFFAOYSA-N

Compound name

2-acetamido-4-bromobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 256.96875 Da
Monoisotopic Mass: 2.7
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]+	257.97603	144.8
[M+Na]+	279.95797	146.4
[M+NH4]+	275.00257	148.0
[M+K]+	295.93191	148.2
[M-H]-	255.96147	144.1
[M+Na-2H]-	277.94342	146.7
[M]+	256.96820	143.3
[M]-	256.96930	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe