CID 23425

2-pentylbenzoxazole

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CCCCCC1=NC2=CC=CC=C2O1

InChI

InChI=1S/C12H15NO/c1-2-3-4-9-12-13-10-7-5-6-8-11(10)14-12/h5-8H,2-4,9H2,1H3

InChIKey

VRDOVQBUTHQKPS-UHFFFAOYSA-N

Compound name

2-pentyl-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 172
Patents: 189.11537 Da
Monoisotopic Mass: 4.0
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]+	190.122646	140.2
[M+Na]+	212.104588	149.9
[M-H]-	188.108094	144.3
[M+NH4]+	207.149193	160.6
[M+K]+	228.078528	147.8
[M+H-H2O]+	172.112630	133.8
[M+HCOO]-	234.113571	164.0
[M+CH3COO]-	248.129221	183.2
[M+Na-2H]-	210.090036	148.5
[M]+	189.11482142	145.2
[M]-	189.11591858	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe