CID 5277048

Schembl1042826

Structural Information

Molecular Formula
C20H17Cl2NO5
SMILES
COC1=C(C=CC2=C1C(=O)C(=CN2CCO)C(=O)O)CC3=C(C(=CC=C3)Cl)Cl
InChI
InChI=1S/C20H17Cl2NO5/c1-28-19-12(9-11-3-2-4-14(21)17(11)22)5-6-15-16(19)18(25)13(20(26)27)10-23(15)7-8-24/h2-6,10,24H,7-9H2,1H3,(H,26,27)
InChIKey
OFQROYGZKJFJEC-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-5-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

421.04837 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.05565 189.9
[M+Na]+ 444.03759 201.2
[M-H]- 420.04109 194.0
[M+NH4]+ 439.08219 200.6
[M+K]+ 460.01153 194.4
[M+H-H2O]+ 404.04563 183.0
[M+HCOO]- 466.04657 198.3
[M+CH3COO]- 480.06222 221.7
[M+Na-2H]- 442.02304 190.3
[M]+ 421.04782 198.3
[M]- 421.04892 198.3
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