CID 15956620

Chembl204140

Structural Information

Molecular Formula
C14H15NO5
SMILES
CC1=CC2=C(C=C1)N(C=C(C2=O)C(=O)O)COCCO
InChI
InChI=1S/C14H15NO5/c1-9-2-3-12-10(6-9)13(17)11(14(18)19)7-15(12)8-20-5-4-16/h2-3,6-7,16H,4-5,8H2,1H3,(H,18,19)
InChIKey
DANYDPHJEALUMT-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.09503 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.10231 159.1
[M+Na]+ 300.08425 168.2
[M-H]- 276.08775 160.2
[M+NH4]+ 295.12885 173.9
[M+K]+ 316.05819 164.9
[M+H-H2O]+ 260.09229 152.1
[M+HCOO]- 322.09323 177.8
[M+CH3COO]- 336.10888 196.2
[M+Na-2H]- 298.06970 163.1
[M]+ 277.09448 163.1
[M]- 277.09558 163.1
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.