CID 6451156

Isoxadifen

Structural Information

Molecular Formula

C₁₆H₁₃NO₃

SMILES

C1C(=NOC1(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C16H13NO3/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19)

InChIKey

ITGSCCPVERXFGN-UHFFFAOYSA-N

Compound name

5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11655
Patents: 267.08954 Da
Monoisotopic Mass: 2.8
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]+	268.096816	159.2
[M+Na]+	290.078758	166.6
[M-H]-	266.082264	167.3
[M+NH4]+	285.123363	175.2
[M+K]+	306.052698	163.8
[M+H-H2O]+	250.086800	151.2
[M+HCOO]-	312.087741	179.8
[M+CH3COO]-	326.103391	171.3
[M+Na-2H]-	288.064206	164.4
[M]+	267.08899142	158.7
[M]-	267.09008858	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe