CID 97393

5-benzyl-2-methylbenzoxazole

Structural Information

Molecular Formula

C₁₅H₁₃NO

SMILES

CC1=NC2=C(O1)C=CC(=C2)CC3=CC=CC=C3

InChI

InChI=1S/C15H13NO/c1-11-16-14-10-13(7-8-15(14)17-11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3

InChIKey

QJPSBMDBZCLZKY-UHFFFAOYSA-N

Compound name

5-benzyl-2-methyl-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 223.09972 Da
Monoisotopic Mass: 4.1
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]+	224.106996	147.7
[M+Na]+	246.088938	158.4
[M-H]-	222.092444	155.5
[M+NH4]+	241.133543	166.5
[M+K]+	262.062878	154.9
[M+H-H2O]+	206.096980	140.3
[M+HCOO]-	268.097921	171.8
[M+CH3COO]-	282.113571	162.0
[M+Na-2H]-	244.074386	155.7
[M]+	223.09917142	151.4
[M]-	223.10026858	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.