CID 5289243

8-hydroxy-4-(1-hydroxyethyl)quinoline-2-carboxylic acid

Structural Information

Molecular Formula
C12H13NO4
SMILES
C[C@@H](C1=CC(=NC2=C1C=CC[C@@H]2O)C(=O)O)O
InChI
InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1
InChIKey
FCGZNXGKWUHBKD-WKEGUHRASA-N
Compound name
(8S)-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

235.08446 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.091736 150.0
[M+Na]+ 258.073678 157.4
[M-H]- 234.077184 149.5
[M+NH4]+ 253.118283 165.6
[M+K]+ 274.047618 154.3
[M+H-H2O]+ 218.081720 144.0
[M+HCOO]- 280.082661 165.1
[M+CH3COO]- 294.098311 186.3
[M+Na-2H]- 256.059126 153.1
[M]+ 235.08391142 148.3
[M]- 235.08500858 148.3
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