CID 5277027

Schembl1045350

Structural Information

Molecular Formula
C17H12Cl2N2O3
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)N
InChI
InChI=1S/C17H12Cl2N2O3/c18-13-3-1-2-10(15(13)19)6-9-4-5-14-11(7-9)16(22)12(17(23)24)8-21(14)20/h1-5,7-8H,6,20H2,(H,23,24)
InChIKey
FQIQJEDDRPDFFI-UHFFFAOYSA-N
Compound name
1-amino-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

362.0225 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.02978 177.6
[M+Na]+ 385.01172 189.5
[M-H]- 361.01522 182.6
[M+NH4]+ 380.05632 190.7
[M+K]+ 400.98566 182.0
[M+H-H2O]+ 345.01976 171.0
[M+HCOO]- 407.02070 188.6
[M+CH3COO]- 421.03635 214.2
[M+Na-2H]- 382.99717 179.7
[M]+ 362.02195 182.0
[M]- 362.02305 182.0
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