CID 13043627

Ethyl 8-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

Structural Information

Molecular Formula
C21H17ClFN3O2
SMILES
CCOC(=O)C1=C2CN=C(C3=C(N2C(=N1)C)C=CC(=C3)Cl)C4=CC=CC=C4F
InChI
InChI=1S/C21H17ClFN3O2/c1-3-28-21(27)20-18-11-24-19(14-6-4-5-7-16(14)23)15-10-13(22)8-9-17(15)26(18)12(2)25-20/h4-10H,3,11H2,1-2H3
InChIKey
OYQYAYKJGZHIMD-UHFFFAOYSA-N
Compound name
ethyl 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

397.09933 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.10661 191.2
[M+Na]+ 420.08855 203.4
[M-H]- 396.09205 196.8
[M+NH4]+ 415.13315 203.3
[M+K]+ 436.06249 200.0
[M+H-H2O]+ 380.09659 180.7
[M+HCOO]- 442.09753 203.5
[M+CH3COO]- 456.11318 201.3
[M+Na-2H]- 418.07400 192.0
[M]+ 397.09878 194.3
[M]- 397.09988 194.3
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

patents stripe