CID 2806356

6-chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C12H10ClNO3
SMILES
CCN1C=C(C(=O)C2=C1C=CC(=C2)Cl)C(=O)O
InChI
InChI=1S/C12H10ClNO3/c1-2-14-6-9(12(16)17)11(15)8-5-7(13)3-4-10(8)14/h3-6H,2H2,1H3,(H,16,17)
InChIKey
YVRGGPBWRTYCDP-UHFFFAOYSA-N
Compound name
6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

251.03493 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.04221 148.7
[M+Na]+ 274.02415 160.4
[M-H]- 250.02765 151.5
[M+NH4]+ 269.06875 166.5
[M+K]+ 289.99809 155.3
[M+H-H2O]+ 234.03219 143.3
[M+HCOO]- 296.03313 164.8
[M+CH3COO]- 310.04878 191.8
[M+Na-2H]- 272.00960 153.8
[M]+ 251.03438 153.2
[M]- 251.03548 153.2
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