CID 44819181

Chembl576246

Structural Information

Molecular Formula

C₁₇H₁₈N₆O₂

SMILES

CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)N

InChI

InChI=1S/C17H18N6O2/c1-10-16(22-25-21-10)17(24)20-14-3-2-4-15-13(14)9-19-23(15)12-7-5-11(18)6-8-12/h5-9,14H,2-4,18H2,1H3,(H,20,24)

InChIKey

IMEVNTFQVFKCSI-UHFFFAOYSA-N

Compound name

N-[1-(4-aminophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 338.1491 Da
Monoisotopic Mass: 1.4
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]+	339.156376	177.2
[M+Na]+	361.138318	185.6
[M-H]-	337.141824	184.3
[M+NH4]+	356.182923	187.6
[M+K]+	377.112258	181.4
[M+H-H2O]+	321.146360	166.8
[M+HCOO]-	383.147301	196.6
[M+CH3COO]-	397.162951	187.4
[M+Na-2H]-	359.123766	178.9
[M]+	338.14855142	177.3
[M]-	338.14964858	177.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.