CID 5277068

Chembl549750

Structural Information

Molecular Formula
C20H14Cl2N2O4
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2C#N)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C20H14Cl2N2O4/c21-16-3-1-2-11(18(16)22)6-12-7-14-17(8-13(12)9-23)24(4-5-25)10-15(19(14)26)20(27)28/h1-3,7-8,10,25H,4-6H2,(H,27,28)
InChIKey
VEQFDUMJMQTGNQ-UHFFFAOYSA-N
Compound name
7-cyano-6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27
Patents

416.03305 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.04033 193.9
[M+Na]+ 439.02227 207.6
[M-H]- 415.02577 196.6
[M+NH4]+ 434.06687 203.5
[M+K]+ 454.99621 197.9
[M+H-H2O]+ 399.03031 181.3
[M+HCOO]- 461.03125 200.0
[M+CH3COO]- 475.04690 228.7
[M+Na-2H]- 437.00772 193.5
[M]+ 416.03250 194.8
[M]- 416.03360 194.8
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

No patent data available for this compound.