CID 10614907

Chembl274001

Structural Information

Molecular Formula

C₁₇H₂₂N₆

SMILES

C1CN(CCN1)CCCC2=CNC3=C2C=C(C=C3)N4C=NN=C4

InChI

InChI=1S/C17H22N6/c1(7-22-8-5-18-6-9-22)2-14-11-19-17-4-3-15(10-16(14)17)23-12-20-21-13-23/h3-4,10-13,18-19H,1-2,5-9H2

InChIKey

OOQZMTKUJVKASW-UHFFFAOYSA-N

Compound name

3-(3-piperazin-1-ylpropyl)-5-(1,2,4-triazol-4-yl)-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 310.19058 Da
Monoisotopic Mass: 1.2
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]+	311.19786	173.5
[M+Na]+	333.17980	180.2
[M-H]-	309.18330	173.7
[M+NH4]+	328.22440	182.6
[M+K]+	349.15374	172.5
[M+H-H2O]+	293.18784	161.4
[M+HCOO]-	355.18878	185.7
[M+CH3COO]-	369.20443	181.2
[M+Na-2H]-	331.16525	174.3
[M]+	310.19003	169.0
[M]-	310.19113	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe