CID 15956632

Chembl383545

Structural Information

Molecular Formula
C15H16ClNO5
SMILES
CCOC(=O)C1=CN(C2=C(C1=O)C=C(C=C2)Cl)COCCO
InChI
InChI=1S/C15H16ClNO5/c1-2-22-15(20)12-8-17(9-21-6-5-18)13-4-3-10(16)7-11(13)14(12)19/h3-4,7-8,18H,2,5-6,9H2,1H3
InChIKey
CJRSRAWUVAOTHQ-UHFFFAOYSA-N
Compound name
ethyl 6-chloro-1-(2-hydroxyethoxymethyl)-4-oxoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

325.0717 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07898 168.0
[M+Na]+ 348.06092 178.1
[M-H]- 324.06442 170.3
[M+NH4]+ 343.10552 182.6
[M+K]+ 364.03486 173.7
[M+H-H2O]+ 308.06896 161.5
[M+HCOO]- 370.06990 183.5
[M+CH3COO]- 384.08555 204.4
[M+Na-2H]- 346.04637 171.8
[M]+ 325.07115 176.3
[M]- 325.07225 176.3
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

No patent data available for this compound.