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

4
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

patents stripe