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]+ 302.13868 168.2
[M+Na]+ 324.12062 176.3
[M-H]- 300.12412 171.3
[M+NH4]+ 319.16522 184.8
[M+K]+ 340.09456 173.0
[M+H-H2O]+ 284.12866 160.9
[M+HCOO]- 346.12960 182.6
[M+CH3COO]- 360.14525 209.3
[M+Na-2H]- 322.10607 169.8
[M]+ 301.13085 170.3
[M]- 301.13195 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.