CID 5277072

Schembl1046141

Structural Information

Molecular Formula
C20H15Cl2NO6
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2C(=O)O)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C20H15Cl2NO6/c21-15-3-1-2-10(17(15)22)6-11-7-13-16(8-12(11)19(26)27)23(4-5-24)9-14(18(13)25)20(28)29/h1-3,7-9,24H,4-6H2,(H,26,27)(H,28,29)
InChIKey
FOBWFGSFHDPTIR-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3,7-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

435.02765 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.03493 189.4
[M+Na]+ 458.01687 199.9
[M-H]- 434.02037 192.5
[M+NH4]+ 453.06147 198.6
[M+K]+ 473.99081 193.4
[M+H-H2O]+ 418.02491 183.2
[M+HCOO]- 480.02585 195.9
[M+CH3COO]- 494.04150 222.3
[M+Na-2H]- 456.00232 188.8
[M]+ 435.02710 196.4
[M]- 435.02820 196.4
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