CID 5277050

Schembl1045237

Structural Information

Molecular Formula
C20H18ClNO5
SMILES
COC1=C(C=CC=C1Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C20H18ClNO5/c1-27-19-13(3-2-4-16(19)21)9-12-5-6-17-14(10-12)18(24)15(20(25)26)11-22(17)7-8-23/h2-6,10-11,23H,7-9H2,1H3,(H,25,26)
InChIKey
HMCGXWGWYVRZDK-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-methoxyphenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

387.08734 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09462 186.3
[M+Na]+ 410.07656 196.4
[M-H]- 386.08006 190.8
[M+NH4]+ 405.12116 197.5
[M+K]+ 426.05050 190.3
[M+H-H2O]+ 370.08460 178.4
[M+HCOO]- 432.08554 199.7
[M+CH3COO]- 446.10119 216.4
[M+Na-2H]- 408.06201 187.9
[M]+ 387.08679 192.9
[M]- 387.08789 192.9
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