CID 12562524

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

Structural Information

Molecular Formula
C21H21ClN6
SMILES
CN1CCN(CC1)C2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5
InChI
InChI=1S/C21H21ClN6/c1-26-9-11-27(12-10-26)21-25-24-19-14-23-20(15-5-3-2-4-6-15)17-13-16(22)7-8-18(17)28(19)21/h2-8,13H,9-12,14H2,1H3
InChIKey
CDXVRKYAZPDCRX-UHFFFAOYSA-N
Compound name
8-chloro-1-(4-methylpiperazin-1-yl)-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

392.1516 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15888 197.0
[M+Na]+ 415.14082 212.1
[M+NH4]+ 410.18542 203.8
[M+K]+ 431.11476 205.6
[M-H]- 391.14432 201.1
[M+Na-2H]- 413.12627 203.9
[M]+ 392.15105 200.8
[M]- 392.15215 200.8
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