CID 5277109

Schembl11948676

Structural Information

Molecular Formula
C18H14Cl2N2O4
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(N=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C18H14Cl2N2O4/c19-14-3-1-2-11(15(14)20)6-10-7-12-16(24)13(18(25)26)9-22(4-5-23)17(12)21-8-10/h1-3,7-9,23H,4-6H2,(H,25,26)
InChIKey
BTNBDAXCUIJGRG-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

392.03305 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.04033 182.8
[M+Na]+ 415.02227 194.3
[M-H]- 391.02577 185.5
[M+NH4]+ 410.06687 193.1
[M+K]+ 430.99621 186.7
[M+H-H2O]+ 375.03031 175.2
[M+HCOO]- 437.03125 190.4
[M+CH3COO]- 451.04690 215.1
[M+Na-2H]- 413.00772 184.9
[M]+ 392.03250 189.0
[M]- 392.03360 189.0
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