CID 1032847

117291-09-5

Structural Information

Molecular Formula
C20H14Cl2N6
SMILES
CC1=C(N=CN1)C2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5Cl
InChI
InChI=1S/C20H14Cl2N6/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
MXWOGVWUBZHPHR-UHFFFAOYSA-N
Compound name
8-chloro-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

408.0657 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.07298 193.0
[M+Na]+ 431.05492 209.9
[M+NH4]+ 426.09952 199.7
[M+K]+ 447.02886 204.9
[M-H]- 407.05842 196.7
[M+Na-2H]- 429.04037 200.8
[M]+ 408.06515 197.2
[M]- 408.06625 197.2
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.