CID 39943

Brn 1010800

Structural Information

Molecular Formula

C₁₇H₁₅NO₃

SMILES

CC1=CC=C(C=C1)C2=NC3=C(O2)C=C(C=C3)C(C)C(=O)O

InChI

InChI=1S/C17H15NO3/c1-10-3-5-12(6-4-10)16-18-14-8-7-13(9-15(14)21-16)11(2)17(19)20/h3-9,11H,1-2H3,(H,19,20)

InChIKey

LGCXCJYMHGXDBQ-UHFFFAOYSA-N

Compound name

2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 281.1052 Da
Monoisotopic Mass: 3.8
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]+	282.112476	163.6
[M+Na]+	304.094418	173.1
[M-H]-	280.097924	170.3
[M+NH4]+	299.139023	179.1
[M+K]+	320.068358	170.0
[M+H-H2O]+	264.102460	156.2
[M+HCOO]-	326.103401	184.0
[M+CH3COO]-	340.119051	176.1
[M+Na-2H]-	302.079866	167.1
[M]+	281.10465142	167.5
[M]-	281.10574858	167.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.