CID 1032817

4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-1-((4-methyl-1-piperazinyl)methyl)-6-phenyl-, (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C22H23ClN6
SMILES
CN1CCN(CC1)CC2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5
InChI
InChI=1S/C22H23ClN6/c1-27-9-11-28(12-10-27)15-21-26-25-20-14-24-22(16-5-3-2-4-6-16)18-13-17(23)7-8-19(18)29(20)21/h2-8,13H,9-12,14-15H2,1H3
InChIKey
GOGYLAXZWVRXNA-UHFFFAOYSA-N
Compound name
8-chloro-1-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

406.16727 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.17455 201.2
[M+Na]+ 429.15649 216.1
[M+NH4]+ 424.20109 207.9
[M+K]+ 445.13043 209.3
[M-H]- 405.15999 205.3
[M+Na-2H]- 427.14194 207.8
[M]+ 406.16672 204.9
[M]- 406.16782 204.9
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