CID 39950

51234-58-3

Structural Information

Molecular Formula

C₁₆H₁₃NO₃

SMILES

CC(C1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C16H13NO3/c1-10(16(18)19)12-7-8-13-14(9-12)20-15(17-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)

InChIKey

CPJAIYJPNFTBRV-UHFFFAOYSA-N

Compound name

2-(2-phenyl-1,3-benzoxazol-6-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 267.08954 Da
Monoisotopic Mass: 3.5
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]+	268.09682	158.5
[M+Na]+	290.07876	173.2
[M+NH4]+	285.12336	166.3
[M+K]+	306.05270	169.0
[M-H]-	266.08226	162.9
[M+Na-2H]-	288.06421	165.9
[M]+	267.08899	161.9
[M]-	267.09009	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe