CID 16782908

2-(n-methyl5-bromofuran-2-amido)benzoic acid

Structural Information

Molecular Formula

C₁₃H₁₀BrNO₄

SMILES

CN(C1=CC=CC=C1C(=O)O)C(=O)C2=CC=C(O2)Br

InChI

InChI=1S/C13H10BrNO4/c1-15(12(16)10-6-7-11(14)19-10)9-5-3-2-4-8(9)13(17)18/h2-7H,1H3,(H,17,18)

InChIKey

RZWDCSZOZGVDNQ-UHFFFAOYSA-N

Compound name

2-[(5-bromofuran-2-carbonyl)-methylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 322.9793 Da
Monoisotopic Mass: 2.9
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]+	323.986576	165.7
[M+Na]+	345.968518	175.7
[M-H]-	321.972024	175.9
[M+NH4]+	341.013123	183.3
[M+K]+	361.942458	167.0
[M+H-H2O]+	305.976560	164.4
[M+HCOO]-	367.977501	186.7
[M+CH3COO]-	381.993151	203.8
[M+Na-2H]-	343.953966	168.8
[M]+	322.97875142	186.4
[M]-	322.97984858	186.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.