CID 321470

Nsc272551

Structural Information

Molecular Formula
C18H16N2O5
SMILES
CCOC(=O)C1=NC2=CC=CC=C2N=C(C1)C3C(=O)C=C(OC3=O)C
InChI
InChI=1S/C18H16N2O5/c1-3-24-17(22)14-9-13(16-15(21)8-10(2)25-18(16)23)19-11-6-4-5-7-12(11)20-14/h4-8,16H,3,9H2,1-2H3
InChIKey
NCYRZWLBRSFYEB-UHFFFAOYSA-N
Compound name
ethyl 2-(6-methyl-2,4-dioxopyran-3-yl)-3H-1,5-benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.10593 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11321 175.4
[M+Na]+ 363.09515 183.1
[M-H]- 339.09865 182.5
[M+NH4]+ 358.13975 185.3
[M+K]+ 379.06909 185.8
[M+H-H2O]+ 323.10319 166.4
[M+HCOO]- 385.10413 191.8
[M+CH3COO]- 399.11978 212.3
[M+Na-2H]- 361.08060 178.3
[M]+ 340.10538 176.4
[M]- 340.10648 176.4
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.