CID 13312891

(((chloro-3 phenyl)-4 piperazinyl-1)-3 propyl)-3-3h-benzotriazine-1,2,3 one-4 hydrochloride

Structural Information

Molecular Formula
C20H22ClN5O
SMILES
C1CN(CCN1CCCN2C(=O)C3=CC=CC=C3N=N2)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C20H22ClN5O/c21-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)22-23-26/h1-3,5-8,15H,4,9-14H2
InChIKey
DWZOADSYLWAYBA-UHFFFAOYSA-N
Compound name
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.15128 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15856 194.1
[M+Na]+ 406.14050 201.8
[M-H]- 382.14400 196.3
[M+NH4]+ 401.18510 199.8
[M+K]+ 422.11444 192.9
[M+H-H2O]+ 366.14854 179.8
[M+HCOO]- 428.14948 201.3
[M+CH3COO]- 442.16513 200.9
[M+Na-2H]- 404.12595 197.4
[M]+ 383.15073 193.2
[M]- 383.15183 193.2
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

No patent data available for this compound.