CID 3073959

6h-(1,2,4)triazolo(4,3-a)(1,5)benzodiazepine, 5-(4-methyl-1-piperazinyl)-6-phenyl-

Structural Information

Molecular Formula
C21H22N6
SMILES
CN1CCN(CC1)C2=CC3=NN=CN3C4=CC=CC=C4N2C5=CC=CC=C5
InChI
InChI=1S/C21H22N6/c1-24-11-13-25(14-12-24)21-15-20-23-22-16-26(20)18-9-5-6-10-19(18)27(21)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3
InChIKey
FWTZLWWGUGYSFZ-UHFFFAOYSA-N
Compound name
5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.19058 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.19786 191.8
[M+Na]+ 381.17980 200.1
[M-H]- 357.18330 196.4
[M+NH4]+ 376.22440 199.1
[M+K]+ 397.15374 194.7
[M+H-H2O]+ 341.18784 176.8
[M+HCOO]- 403.18878 202.6
[M+CH3COO]- 417.20443 199.0
[M+Na-2H]- 379.16525 193.8
[M]+ 358.19003 186.3
[M]- 358.19113 186.3
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.