CID 3088283

Brn 4575748

Structural Information

Molecular Formula
C20H15ClN6
SMILES
CC1=C(N=CN1)C2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5
InChI
InChI=1S/C20H15ClN6/c1-12-18(24-11-23-12)20-26-25-17-10-22-19(13-5-3-2-4-6-13)15-9-14(21)7-8-16(15)27(17)20/h2-9,11H,10H2,1H3,(H,23,24)
InChIKey
JVGWJDFORUQZFC-UHFFFAOYSA-N
Compound name
8-chloro-1-(5-methyl-1H-imidazol-4-yl)-6-phenyl-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

374.10468 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11196 189.6
[M+Na]+ 397.09390 203.7
[M-H]- 373.09740 195.4
[M+NH4]+ 392.13850 199.3
[M+K]+ 413.06784 197.1
[M+H-H2O]+ 357.10194 175.9
[M+HCOO]- 419.10288 201.4
[M+CH3COO]- 433.11853 199.1
[M+Na-2H]- 395.07935 191.5
[M]+ 374.10413 190.9
[M]- 374.10523 190.9
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.