CID 3070992

Brn 4599651

Structural Information

Molecular Formula
C21H17Cl2N3O3
SMILES
CN1C(=O)CN2C(=C1C(=O)OC)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4Cl
InChI
InChI=1S/C21H17Cl2N3O3/c1-25-18(27)11-26-16-8-7-12(22)9-14(16)19(13-5-3-4-6-15(13)23)24-10-17(26)20(25)21(28)29-2/h3-9H,10-11H2,1-2H3
InChIKey
KINVXRBWISPLJS-UHFFFAOYSA-N
Compound name
methyl 9-chloro-7-(2-chlorophenyl)-3-methyl-2-oxo-1,5-dihydropyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.0647 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.07198 195.8
[M+Na]+ 452.05392 207.9
[M-H]- 428.05742 200.9
[M+NH4]+ 447.09852 205.4
[M+K]+ 468.02786 205.6
[M+H-H2O]+ 412.06196 185.3
[M+HCOO]- 474.06290 201.2
[M+CH3COO]- 488.07855 204.7
[M+Na-2H]- 450.03937 197.2
[M]+ 429.06415 198.6
[M]- 429.06525 198.6
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.