CID 3058684

3-quinolinecarboxylic acid, 1,2-dihydro-4-(isobutylamino)-1-methyl-2-oxo-, ethyl ester

Structural Information

Molecular Formula
C17H22N2O3
SMILES
CCOC(=O)C1=C(C2=CC=CC=C2N(C1=O)C)NCC(C)C
InChI
InChI=1S/C17H22N2O3/c1-5-22-17(21)14-15(18-10-11(2)3)12-8-6-7-9-13(12)19(4)16(14)20/h6-9,11,18H,5,10H2,1-4H3
InChIKey
VYSGRPRMVYGCNR-UHFFFAOYSA-N
Compound name
ethyl 1-methyl-4-(2-methylpropylamino)-2-oxoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.16306 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.170336 170.9
[M+Na]+ 325.152278 178.9
[M-H]- 301.155784 174.4
[M+NH4]+ 320.196883 186.0
[M+K]+ 341.126218 175.8
[M+H-H2O]+ 285.160320 163.1
[M+HCOO]- 347.161261 191.3
[M+CH3COO]- 361.176911 210.9
[M+Na-2H]- 323.137726 173.4
[M]+ 302.16251142 175.4
[M]- 302.16360858 175.4
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.