CID 45054407

763109-06-4

Structural Information

Molecular Formula

C₁₁H₈BrNO₄

SMILES

C1=CC(=C(C=C1Br)C2=CC=NO2)OCC(=O)O

InChI

InChI=1S/C11H8BrNO4/c12-7-1-2-9(16-6-11(14)15)8(5-7)10-3-4-13-17-10/h1-5H,6H2,(H,14,15)

InChIKey

AEZJDRISVAYEBX-UHFFFAOYSA-N

Compound name

2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 296.96368 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]+	297.970956	155.4
[M+Na]+	319.952898	167.0
[M-H]-	295.956404	163.2
[M+NH4]+	314.997503	172.8
[M+K]+	335.926838	157.7
[M+H-H2O]+	279.960940	154.6
[M+HCOO]-	341.961881	175.4
[M+CH3COO]-	355.977531	193.3
[M+Na-2H]-	317.938346	161.1
[M]+	296.96313142	177.0
[M]-	296.96422858	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe