CID 3073962

153901-53-2

Structural Information

Molecular Formula
C21H21ClN6
SMILES
CN1CCN(CC1)C2=CC3=NN=CN3C4=C(N2C5=CC=CC=C5)C=C(C=C4)Cl
InChI
InChI=1S/C21H21ClN6/c1-25-9-11-26(12-10-25)21-14-20-24-23-15-27(20)18-8-7-16(22)13-19(18)28(21)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3
InChIKey
WPYFXLHZFADOMI-UHFFFAOYSA-N
Compound name
8-chloro-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

392.1516 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15888 197.4
[M+Na]+ 415.14082 207.7
[M-H]- 391.14432 201.6
[M+NH4]+ 410.18542 204.5
[M+K]+ 431.11476 201.7
[M+H-H2O]+ 375.14886 181.5
[M+HCOO]- 437.14980 203.8
[M+CH3COO]- 451.16545 204.5
[M+Na-2H]- 413.12627 198.3
[M]+ 392.15105 194.1
[M]- 392.15215 194.1
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.