CID 60717

Batelapine

Structural Information

Molecular Formula

C₁₆H₂₀N₆

SMILES

CC1=NN2C(=N1)CC3=CC=CC=C3N=C2N4CCN(CC4)C

InChI

InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3

InChIKey

PUHMYHQVPODHCZ-UHFFFAOYSA-N

Compound name

2-methyl-5-(4-methylpiperazin-1-yl)-11H-[1,2,4]triazolo[1,5-c][1,3]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 517
Patents: 296.17496 Da
Monoisotopic Mass: 1.8
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]+	297.182236	174.7
[M+Na]+	319.164178	183.9
[M-H]-	295.167684	176.8
[M+NH4]+	314.208783	185.2
[M+K]+	335.138118	180.4
[M+H-H2O]+	279.172220	161.1
[M+HCOO]-	341.173161	186.2
[M+CH3COO]-	355.188811	183.3
[M+Na-2H]-	317.149626	177.3
[M]+	296.17441142	170.2
[M]-	296.17550858	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe