CID 516122

Chembl111714

Structural Information

Molecular Formula

C₂₀H₂₇N₅O₂

SMILES

CC1=CC(=CC(=C1OCCCCCCC2=CC(=NO2)C)C)C3=NN(N=N3)C

InChI

InChI=1S/C20H27N5O2/c1-14-11-17(20-21-24-25(4)22-20)12-15(2)19(14)26-10-8-6-5-7-9-18-13-16(3)23-27-18/h11-13H,5-10H2,1-4H3

InChIKey

OLKUJKCKSFERJL-UHFFFAOYSA-N

Compound name

5-[6-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]hexyl]-3-methyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 369.21646 Da
Monoisotopic Mass: 4.9
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]+	370.223736	190.7
[M+Na]+	392.205678	201.1
[M-H]-	368.209184	195.9
[M+NH4]+	387.250283	199.1
[M+K]+	408.179618	196.5
[M+H-H2O]+	352.213720	179.5
[M+HCOO]-	414.214661	209.9
[M+CH3COO]-	428.230311	218.8
[M+Na-2H]-	390.191126	189.4
[M]+	369.21591142	199.9
[M]-	369.21700858	199.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.