CID 5533

Trazodone

Structural Information

Molecular Formula

C₁₉H₂₂ClN₅O

SMILES

C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2

InChIKey

PHLBKPHSAVXXEF-UHFFFAOYSA-N

Compound name

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 2045
References: 40313
Patents: 371.15128 Da
Monoisotopic Mass: 2.8
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]+	372.158556	189.4
[M+Na]+	394.140498	198.6
[M-H]-	370.144004	192.7
[M+NH4]+	389.185103	197.9
[M+K]+	410.114438	190.1
[M+H-H2O]+	354.148540	176.2
[M+HCOO]-	416.149481	199.4
[M+CH3COO]-	430.165131	197.6
[M+Na-2H]-	392.125946	190.9
[M]+	371.15073142	190.6
[M]-	371.15182858	190.6

Literature stripe

literature stripe

Patent stripe

patents stripe