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: 12
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]+	204.138286	145.1
[M+Na]+	226.120228	154.3
[M-H]-	202.123734	149.0
[M+NH4]+	221.164833	164.9
[M+K]+	242.094168	151.9
[M+H-H2O]+	186.128270	138.4
[M+HCOO]-	248.129211	168.5
[M+CH3COO]-	262.144861	186.3
[M+Na-2H]-	224.105676	152.7
[M]+	203.13046142	150.3
[M]-	203.13155858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe