CID 3076564

Brn 4760429

Structural Information

Molecular Formula
C17H23NO5
SMILES
CCOC(=O)C1C(=CNC2=C1C(=O)CC(C2)(C)C)C(=O)OCC
InChI
InChI=1S/C17H23NO5/c1-5-22-15(20)10-9-18-11-7-17(3,4)8-12(19)14(11)13(10)16(21)23-6-2/h9,13,18H,5-8H2,1-4H3
InChIKey
GQQOHOWPNUDDTI-UHFFFAOYSA-N
Compound name
diethyl 7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.15762 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16490 173.1
[M+Na]+ 344.14684 179.6
[M-H]- 320.15034 174.4
[M+NH4]+ 339.19144 188.7
[M+K]+ 360.12078 177.4
[M+H-H2O]+ 304.15488 166.9
[M+HCOO]- 366.15582 187.2
[M+CH3COO]- 380.17147 206.9
[M+Na-2H]- 342.13229 173.7
[M]+ 321.15707 174.8
[M]- 321.15817 174.8
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.