CID 5276973

Schembl1045284

Structural Information

Molecular Formula
C20H16Cl2N2O4
SMILES
CNC(=O)CN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C20H16Cl2N2O4/c1-23-17(25)10-24-9-14(20(27)28)19(26)13-8-11(5-6-16(13)24)7-12-3-2-4-15(21)18(12)22/h2-6,8-9H,7,10H2,1H3,(H,23,25)(H,27,28)
InChIKey
BLXBGVJOXQQJST-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-[2-(methylamino)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

418.0487 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.05598 191.0
[M+Na]+ 441.03792 201.3
[M-H]- 417.04142 196.1
[M+NH4]+ 436.08252 201.9
[M+K]+ 457.01186 194.3
[M+H-H2O]+ 401.04596 183.8
[M+HCOO]- 463.04690 201.1
[M+CH3COO]- 477.06255 225.1
[M+Na-2H]- 439.02337 191.8
[M]+ 418.04815 197.5
[M]- 418.04925 197.5
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