CID 127881

Rl 218

Structural Information

Molecular Formula
C22H23ClN6
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)N(C(=C2)N4CCN(CC4)C)C5=CC=CC=C5
InChI
InChI=1S/C22H23ClN6/c1-16-24-25-21-15-22(27-12-10-26(2)11-13-27)29(18-6-4-3-5-7-18)20-14-17(23)8-9-19(20)28(16)21/h3-9,14-15H,10-13H2,1-2H3
InChIKey
IVTYOJOLKCTFCX-UHFFFAOYSA-N
Compound name
8-chloro-1-methyl-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

1
References

0
Patents

406.16727 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.17455 202.9
[M+Na]+ 429.15649 213.6
[M-H]- 405.15999 207.3
[M+NH4]+ 424.20109 209.8
[M+K]+ 445.13043 207.5
[M+H-H2O]+ 389.16453 187.1
[M+HCOO]- 451.16547 208.9
[M+CH3COO]- 465.18112 209.8
[M+Na-2H]- 427.14194 202.5
[M]+ 406.16672 200.3
[M]- 406.16782 200.3
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

No patent data available for this compound.