CID 12562535

88701-64-8

Structural Information

Molecular Formula
C21H20Cl2N6
SMILES
CN1CCN(CC1)C2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5Cl
InChI
InChI=1S/C21H20Cl2N6/c1-27-8-10-28(11-9-27)21-26-25-19-13-24-20(15-4-2-3-5-17(15)23)16-12-14(22)6-7-18(16)29(19)21/h2-7,12H,8-11,13H2,1H3
InChIKey
NBLHWCRFGHGCRJ-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-chlorophenyl)-1-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.11264 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.11992 201.5
[M+Na]+ 449.10186 213.4
[M-H]- 425.10536 204.9
[M+NH4]+ 444.14646 208.2
[M+K]+ 465.07580 207.3
[M+H-H2O]+ 409.10990 184.9
[M+HCOO]- 471.11084 203.2
[M+CH3COO]- 485.12649 208.2
[M+Na-2H]- 447.08731 201.1
[M]+ 426.11209 199.6
[M]- 426.11319 199.6
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.