CID 3016149

40034-50-2

Structural Information

Molecular Formula
C19H18N2O3
SMILES
CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC(=NC(=C3)C)C)C(=O)O
InChI
InChI=1S/C19H18N2O3/c1-4-21-10-16(19(23)24)18(22)15-6-5-13(9-17(15)21)14-7-11(2)20-12(3)8-14/h5-10H,4H2,1-3H3,(H,23,24)
InChIKey
NLQFSXNYFCJEGX-UHFFFAOYSA-N
Compound name
7-(2,6-dimethyl-4-pyridinyl)-1-ethyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

322.13174 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.139016 176.2
[M+Na]+ 345.120958 186.9
[M-H]- 321.124464 180.9
[M+NH4]+ 340.165563 188.6
[M+K]+ 361.094898 181.3
[M+H-H2O]+ 305.129000 167.0
[M+HCOO]- 367.129941 194.1
[M+CH3COO]- 381.145591 210.5
[M+Na-2H]- 343.106406 178.8
[M]+ 322.13119142 179.5
[M]- 322.13228858 179.5
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

patents stripe