CID 15547

Proquinolate

Structural Information

Molecular Formula
C17H21NO5
SMILES
CC(C)OC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OC)OC(C)C
InChI
InChI=1S/C17H21NO5/c1-9(2)22-14-6-11-13(7-15(14)23-10(3)4)18-8-12(16(11)19)17(20)21-5/h6-10H,1-5H3,(H,18,19)
InChIKey
VSIUFPQOEIKNCY-UHFFFAOYSA-N
Compound name
methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

319.14197 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14925 171.9
[M+Na]+ 342.13119 179.7
[M-H]- 318.13469 174.1
[M+NH4]+ 337.17579 185.6
[M+K]+ 358.10513 177.7
[M+H-H2O]+ 302.13923 164.6
[M+HCOO]- 364.14017 189.1
[M+CH3COO]- 378.15582 208.7
[M+Na-2H]- 340.11664 172.6
[M]+ 319.14142 177.5
[M]- 319.14252 177.5
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

patents stripe