CID 354363

Nsc605901

Structural Information

Molecular Formula
C18H17NO4
SMILES
CCOC(=O)C1=CC(=C2C=CC=C3N2C1=CC=C3)C(=O)OCC
InChI
InChI=1S/C18H17NO4/c1-3-22-17(20)13-11-14(18(21)23-4-2)16-10-6-8-12-7-5-9-15(13)19(12)16/h5-11H,3-4H2,1-2H3
InChIKey
BHHHCTJNNXHATC-UHFFFAOYSA-N
Compound name
diethyl 13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.11575 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12303 171.9
[M+Na]+ 334.10497 179.3
[M-H]- 310.10847 174.9
[M+NH4]+ 329.14957 187.4
[M+K]+ 350.07891 176.3
[M+H-H2O]+ 294.11301 163.5
[M+HCOO]- 356.11395 189.3
[M+CH3COO]- 370.12960 208.2
[M+Na-2H]- 332.09042 176.7
[M]+ 311.11520 177.3
[M]- 311.11630 177.3
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

No patent data available for this compound.