CID 5272162

Salicylbenzoxazole

Structural Information

Molecular Formula

C₁₄H₁₁NO₂

SMILES

C1=CC=C(C(=C1)CC2=NC3=CC=CC=C3O2)O

InChI

InChI=1S/C14H11NO2/c16-12-7-3-1-5-10(12)9-14-15-11-6-2-4-8-13(11)17-14/h1-8,16H,9H2

InChIKey

WQFMMTXLUWIJSH-UHFFFAOYSA-N

Compound name

2-(1,3-benzoxazol-2-ylmethyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 225.07898 Da
Monoisotopic Mass: 3.4
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]+	226.08626	146.4
[M+Na]+	248.06820	157.0
[M-H]-	224.07170	153.0
[M+NH4]+	243.11280	164.3
[M+K]+	264.04214	153.4
[M+H-H2O]+	208.07624	139.3
[M+HCOO]-	270.07718	169.6
[M+CH3COO]-	284.09283	160.3
[M+Na-2H]-	246.05365	154.6
[M]+	225.07843	149.4
[M]-	225.07953	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe