CID 57101

Brn 5651922

Structural Information

Molecular Formula

C₂₀H₂₅N₅O₂S

SMILES

CCCC1=NC2=CC=CC=C2C(=N1)OCC3=NN(C(=S)O3)CN4CCCCC4

InChI

InChI=1S/C20H25N5O2S/c1-2-8-17-21-16-10-5-4-9-15(16)19(22-17)26-13-18-23-25(20(28)27-18)14-24-11-6-3-7-12-24/h4-5,9-10H,2-3,6-8,11-14H2,1H3

InChIKey

PJDRGJBWUANDBU-UHFFFAOYSA-N

Compound name

3-(piperidin-1-ylmethyl)-5-[(2-propylquinazolin-4-yl)oxymethyl]-1,3,4-oxadiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 399.17288 Da
Monoisotopic Mass: 4.4
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]+	400.180156	195.3
[M+Na]+	422.162098	204.6
[M-H]-	398.165604	200.0
[M+NH4]+	417.206703	201.7
[M+K]+	438.136038	198.2
[M+H-H2O]+	382.170140	184.1
[M+HCOO]-	444.171081	205.1
[M+CH3COO]-	458.186731	203.5
[M+Na-2H]-	420.147546	194.8
[M]+	399.17233142	199.3
[M]-	399.17342858	199.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.