CID 71314821

4-chloro trazodone isomer

Structural Information

Molecular Formula

C₁₉H₂₂ClN₅O

SMILES

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

InChI

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

InChIKey

ZUZALSYWCGGMET-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
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

No literature data available for this compound.

Patent stripe

patents stripe