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
7
Annotation Hits

2036
References

39168
Patents

371.15128 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.15856 187.8
[M+Na]+ 394.14050 204.4
[M+NH4]+ 389.18510 194.7
[M+K]+ 410.11444 196.9
[M-H]- 370.14400 191.7
[M+Na-2H]- 392.12595 196.0
[M]+ 371.15073 191.6
[M]- 371.15183 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe