CID 555391

23464-97-3

Structural Information

Molecular Formula

C₁₆H₁₁NO₃

SMILES

C1=CC=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C16H11NO3/c18-16(19)13-9-5-4-8-12(13)15-17-10-14(20-15)11-6-2-1-3-7-11/h1-10H,(H,18,19)

InChIKey

HEIBWPHLFHWDAX-UHFFFAOYSA-N

Compound name

2-(5-phenyl-1,3-oxazol-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 9
Patents: 265.07388 Da
Monoisotopic Mass: 3.2
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]+	266.08116	157.7
[M+Na]+	288.06310	166.0
[M-H]-	264.06660	166.2
[M+NH4]+	283.10770	172.1
[M+K]+	304.03704	162.8
[M+H-H2O]+	248.07114	149.5
[M+HCOO]-	310.07208	179.7
[M+CH3COO]-	324.08773	170.3
[M+Na-2H]-	286.04855	162.1
[M]+	265.07333	158.7
[M]-	265.07443	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe