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 194.2
[M+Na]+ 431.05492 209.7
[M-H]- 407.05842 199.0
[M+NH4]+ 426.09952 203.4
[M+K]+ 447.02886 202.9
[M+H-H2O]+ 391.06296 179.6
[M+HCOO]- 453.06390 201.1
[M+CH3COO]- 467.07955 203.2
[M+Na-2H]- 429.04037 194.8
[M]+ 408.06515 196.7
[M]- 408.06625 196.7
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.