CID 5277029

Schembl1045918

Structural Information

Molecular Formula
C19H14Cl2N2O4
SMILES
CC(=O)NN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C19H14Cl2N2O4/c1-10(24)22-23-9-14(19(26)27)18(25)13-8-11(5-6-16(13)23)7-12-3-2-4-15(20)17(12)21/h2-6,8-9H,7H2,1H3,(H,22,24)(H,26,27)
InChIKey
WHQBNOZWJLRENH-UHFFFAOYSA-N
Compound name
1-acetamido-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

404.03305 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.04033 186.5
[M+Na]+ 427.02227 197.2
[M-H]- 403.02577 191.8
[M+NH4]+ 422.06687 197.9
[M+K]+ 442.99621 190.4
[M+H-H2O]+ 387.03031 179.5
[M+HCOO]- 449.03125 196.9
[M+CH3COO]- 463.04690 222.3
[M+Na-2H]- 425.00772 187.8
[M]+ 404.03250 192.7
[M]- 404.03360 192.7
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