CID 360885

Nsc623592

Structural Information

Molecular Formula
C17H19NO4
SMILES
CCOC(=O)C1=CC2=C3C(=C1)C(=O)C(CN3CC(C2=O)C)C
InChI
InChI=1S/C17H19NO4/c1-4-22-17(21)11-5-12-14-13(6-11)16(20)10(3)8-18(14)7-9(2)15(12)19/h5-6,9-10H,4,7-8H2,1-3H3
InChIKey
RUKQNUFSZRXWHI-UHFFFAOYSA-N
Compound name
ethyl 3,11-dimethyl-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1314 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.138676 168.2
[M+Na]+ 324.120618 176.3
[M-H]- 300.124124 171.3
[M+NH4]+ 319.165223 184.8
[M+K]+ 340.094558 173.0
[M+H-H2O]+ 284.128660 160.9
[M+HCOO]- 346.129601 182.6
[M+CH3COO]- 360.145251 209.3
[M+Na-2H]- 322.106066 169.8
[M]+ 301.13085142 170.3
[M]- 301.13194858 170.3
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.