CID 3070987

Brn 4592753

Structural Information

Molecular Formula
C20H15Cl2N3O3
SMILES
COC(=O)C1=C2CN=C(C3=C(N2CC(=O)N1)C=CC(=C3)Cl)C4=CC=CC=C4Cl
InChI
InChI=1S/C20H15Cl2N3O3/c1-28-20(27)19-16-9-23-18(12-4-2-3-5-14(12)22)13-8-11(21)6-7-15(13)25(16)10-17(26)24-19/h2-8H,9-10H2,1H3,(H,24,26)
InChIKey
MZRNMXSAXVXTLG-UHFFFAOYSA-N
Compound name
methyl 9-chloro-7-(2-chlorophenyl)-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.04904 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.05632 191.1
[M+Na]+ 438.03826 202.4
[M-H]- 414.04176 194.9
[M+NH4]+ 433.08286 200.4
[M+K]+ 454.01220 199.6
[M+H-H2O]+ 398.04630 181.0
[M+HCOO]- 460.04724 195.5
[M+CH3COO]- 474.06289 199.5
[M+Na-2H]- 436.02371 193.4
[M]+ 415.04849 191.6
[M]- 415.04959 191.6
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.