CID 10309028

612527-56-7

Structural Information

Molecular Formula
C21H16N4O2
SMILES
CCOC(=O)C1=C2CN=C(C3=C(N2C=N1)C=CC(=C3)C#C)C4=CC=CC=N4
InChI
InChI=1S/C21H16N4O2/c1-3-14-8-9-17-15(11-14)19(16-7-5-6-10-22-16)23-12-18-20(21(26)27-4-2)24-13-25(17)18/h1,5-11,13H,4,12H2,2H3
InChIKey
ZSEDMNMFODMQRD-UHFFFAOYSA-N
Compound name
ethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

63
Patents

356.12732 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13460 185.0
[M+Na]+ 379.11654 196.0
[M-H]- 355.12004 186.4
[M+NH4]+ 374.16114 193.5
[M+K]+ 395.09048 189.8
[M+H-H2O]+ 339.12458 168.0
[M+HCOO]- 401.12552 195.4
[M+CH3COO]- 415.14117 192.2
[M+Na-2H]- 377.10199 186.0
[M]+ 356.12677 179.8
[M]- 356.12787 179.8
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