CID 11574585

Sh-053-r-ch3-2'f

Structural Information

Molecular Formula
C23H18FN3O2
SMILES
CCOC(=O)C1=C2[C@H](N=C(C3=C(N2C=N1)C=CC(=C3)C#C)C4=CC=CC=C4F)C
InChI
InChI=1S/C23H18FN3O2/c1-4-15-10-11-19-17(12-15)20(16-8-6-7-9-18(16)24)26-14(3)22-21(23(28)29-5-2)25-13-27(19)22/h1,6-14H,5H2,2-3H3/t14-/m1/s1
InChIKey
NGYKELBMVXBFSM-CQSZACIVSA-N
Compound name
ethyl (4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

68
Patents

387.1383 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.145576 191.3
[M+Na]+ 410.127518 203.1
[M-H]- 386.131024 193.3
[M+NH4]+ 405.172123 200.5
[M+K]+ 426.101458 196.6
[M+H-H2O]+ 370.135560 175.1
[M+HCOO]- 432.136501 201.6
[M+CH3COO]- 446.152151 198.6
[M+Na-2H]- 408.112966 189.9
[M]+ 387.13775142 186.2
[M]- 387.13884858 186.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe