CID 71231

Sarmazenil

Structural Information

Molecular Formula
C15H14ClN3O3
SMILES
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3Cl)C
InChI
InChI=1S/C15H14ClN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3
InChIKey
WSDBAFQWNWJTNG-UHFFFAOYSA-N
Compound name
ethyl 7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

300
Patents

319.07236 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07964 168.7
[M+Na]+ 342.06158 180.2
[M-H]- 318.06508 172.3
[M+NH4]+ 337.10618 183.8
[M+K]+ 358.03552 178.9
[M+H-H2O]+ 302.06962 160.4
[M+HCOO]- 364.07056 181.6
[M+CH3COO]- 378.08621 180.0
[M+Na-2H]- 340.04703 171.0
[M]+ 319.07181 171.9
[M]- 319.07291 171.9
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