CID 5493018

18465-39-9

Structural Information

Molecular Formula
C12H11NO5
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)O)O)C(=O)O
InChI
InChI=1S/C12H11NO5/c1-2-13-5-7(12(17)18)11(16)6-3-9(14)10(15)4-8(6)13/h3-5,14-15H,2H2,1H3,(H,17,18)
InChIKey
OQZXRUZJSSMRFB-UHFFFAOYSA-N
Compound name
1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

249.06372 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.07100 150.3
[M+Na]+ 272.05294 160.9
[M-H]- 248.05644 150.9
[M+NH4]+ 267.09754 165.9
[M+K]+ 288.02688 157.2
[M+H-H2O]+ 232.06098 144.3
[M+HCOO]- 294.06192 168.1
[M+CH3COO]- 308.07757 189.3
[M+Na-2H]- 270.03839 154.2
[M]+ 249.06317 152.3
[M]- 249.06427 152.3
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