CID 23240

Benzoxazole, 2-hexyl-

Structural Information

Molecular Formula

C₁₃H₁₇NO

SMILES

CCCCCCC1=NC2=CC=CC=C2O1

InChI

InChI=1S/C13H17NO/c1-2-3-4-5-10-13-14-11-8-6-7-9-12(11)15-13/h6-9H,2-5,10H2,1H3

InChIKey

JQHDCQOQCPLIKR-UHFFFAOYSA-N

Compound name

2-hexyl-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 203.13101 Da
Monoisotopic Mass: 4.6
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]+	204.13829	144.7
[M+Na]+	226.12023	158.9
[M+NH4]+	221.16483	153.9
[M+K]+	242.09417	152.6
[M-H]-	202.12373	148.4
[M+Na-2H]-	224.10568	151.3
[M]+	203.13046	147.9
[M]-	203.13156	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe