CID 5277028

Schembl1046715

Structural Information

Molecular Formula
C19H14Cl2N2O5
SMILES
COC(=O)NN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C19H14Cl2N2O5/c1-28-19(27)22-23-9-13(18(25)26)17(24)12-8-10(5-6-15(12)23)7-11-3-2-4-14(20)16(11)21/h2-6,8-9H,7H2,1H3,(H,22,27)(H,25,26)
InChIKey
HTEAOWUUZLHICA-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(methoxycarbonylamino)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

420.02798 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.03526 188.7
[M+Na]+ 443.01720 199.2
[M-H]- 419.02070 194.1
[M+NH4]+ 438.06180 199.5
[M+K]+ 458.99114 193.3
[M+H-H2O]+ 403.02524 181.6
[M+HCOO]- 465.02618 199.3
[M+CH3COO]- 479.04183 223.9
[M+Na-2H]- 441.00265 190.2
[M]+ 420.02743 196.2
[M]- 420.02853 196.2
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