CID 71315238

3-dechloro-3-bromo trazodone

Structural Information

Molecular Formula
C19H22BrN5O
SMILES
C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Br
InChI
InChI=1S/C19H22BrN5O/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
HNSTYKJQMWGCRU-UHFFFAOYSA-N
Compound name
2-[3-[4-(3-bromophenyl)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

415.10077 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.10805 190.0
[M+Na]+ 438.08999 200.9
[M-H]- 414.09349 196.3
[M+NH4]+ 433.13459 200.3
[M+K]+ 454.06393 187.3
[M+H-H2O]+ 398.09803 185.4
[M+HCOO]- 460.09897 203.2
[M+CH3COO]- 474.11462 200.2
[M+Na-2H]- 436.07544 193.4
[M]+ 415.10022 207.9
[M]- 415.10132 207.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe