CID 453284

132687-01-5

Structural Information

Molecular Formula
C17H17N3O3
SMILES
CCN1C2=C(C=C(C=C2)C(=O)OC)N(C(=O)C3=C1N=CC=C3)C
InChI
InChI=1S/C17H17N3O3/c1-4-20-13-8-7-11(17(22)23-3)10-14(13)19(2)16(21)12-6-5-9-18-15(12)20/h5-10H,4H2,1-3H3
InChIKey
WAYZVDZHFWJQLW-UHFFFAOYSA-N
Compound name
methyl 11-ethyl-6-methyl-5-oxopyrido[3,2-c][1,5]benzodiazepine-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

311.12698 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13426 170.8
[M+Na]+ 334.11620 180.3
[M-H]- 310.11970 174.3
[M+NH4]+ 329.16080 183.5
[M+K]+ 350.09014 180.5
[M+H-H2O]+ 294.12424 162.1
[M+HCOO]- 356.12518 186.6
[M+CH3COO]- 370.14083 209.8
[M+Na-2H]- 332.10165 175.3
[M]+ 311.12643 172.2
[M]- 311.12753 172.2
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