CID 13312905

(((chloro-3 phenyl)-1 piperazinyl-1)-3 propyl)-3 methyl-6-3h-benzotriazine-1,2,3 one-4 hcl

Structural Information

Molecular Formula
C21H24ClN5O
SMILES
CC1=CC2=C(C=C1)N=NN(C2=O)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H24ClN5O/c1-16-6-7-20-19(14-16)21(28)27(24-23-20)9-3-8-25-10-12-26(13-11-25)18-5-2-4-17(22)15-18/h2,4-7,14-15H,3,8-13H2,1H3
InChIKey
DEIWQNADWGJACT-UHFFFAOYSA-N
Compound name
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,2,3-benzotriazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.16693 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.17421 199.7
[M+Na]+ 420.15615 207.9
[M-H]- 396.15965 202.1
[M+NH4]+ 415.20075 205.1
[M+K]+ 436.13009 198.7
[M+H-H2O]+ 380.16419 185.4
[M+HCOO]- 442.16513 206.5
[M+CH3COO]- 456.18078 206.3
[M+Na-2H]- 418.14160 201.6
[M]+ 397.16638 199.5
[M]- 397.16748 199.5
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.