CID 516133

Chembl111479

Structural Information

Molecular Formula

C₂₀H₂₇N₅O₂

SMILES

CC1=CC(=CC(=C1OCCCC2=CC(=NO2)CC(C)C)C)C3=NN(N=N3)C

InChI

InChI=1S/C20H27N5O2/c1-13(2)9-17-12-18(27-23-17)7-6-8-26-19-14(3)10-16(11-15(19)4)20-21-24-25(5)22-20/h10-13H,6-9H2,1-5H3

InChIKey

BOVCSKYAYYYJNV-UHFFFAOYSA-N

Compound name

5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-(2-methylpropyl)-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	200.8
[M-H]-	368.209184	196.2
[M+NH4]+	387.250283	199.1
[M+K]+	408.179618	196.7
[M+H-H2O]+	352.213720	179.8
[M+HCOO]-	414.214661	208.9
[M+CH3COO]-	428.230311	219.7
[M+Na-2H]-	390.191126	188.4
[M]+	369.21591142	199.4
[M]-	369.21700858	199.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.