CID 11237434

748806-39-5

Structural Information

Molecular Formula
C21H23ClN6
SMILES
CN1CC2=C(C=CC(=C2)Cl)N3C(=NN=C3C4CCN(CC4)C5=CC=CC=N5)C1
InChI
InChI=1S/C21H23ClN6/c1-26-13-16-12-17(22)5-6-18(16)28-20(14-26)24-25-21(28)15-7-10-27(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3
InChIKey
LXHAZNJVVVBJIF-UHFFFAOYSA-N
Compound name
8-chloro-5-methyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

33
Patents

394.16727 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17455 198.0
[M+Na]+ 417.15649 212.3
[M+NH4]+ 412.20109 204.7
[M+K]+ 433.13043 205.9
[M-H]- 393.15999 201.9
[M+Na-2H]- 415.14194 204.0
[M]+ 394.16672 201.5
[M]- 394.16782 201.5
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