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

25
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

literature stripe

Patent stripe

patents stripe