CID 1032848

117267-51-3

Structural Information

Molecular Formula
C20H14BrClN6
SMILES
CC1=C(N=CN1)C2=NN=C3N2C4=C(C=C(C=C4)Br)C(=NC3)C5=CC=CC=C5Cl
InChI
InChI=1S/C20H14BrClN6/c1-11-18(25-10-24-11)20-27-26-17-9-23-19(13-4-2-3-5-15(13)22)14-8-12(21)6-7-16(14)28(17)20/h2-8,10H,9H2,1H3,(H,24,25)
InChIKey
KHBFLQOLIZAPAZ-UHFFFAOYSA-N
Compound name
8-bromo-6-(2-chlorophenyl)-1-(5-methyl-1H-imidazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.01517 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.02245 201.6
[M+Na]+ 475.00439 208.7
[M+NH4]+ 470.04899 204.8
[M+K]+ 490.97833 209.1
[M-H]- 451.00789 203.5
[M+Na-2H]- 472.98984 205.4
[M]+ 452.01462 202.6
[M]- 452.01572 202.6
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.