CID 5277046

Schembl1045090

Structural Information

Molecular Formula
C18H14Cl2N2O3
SMILES
CNN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C18H14Cl2N2O3/c1-21-22-9-13(18(24)25)17(23)12-8-10(5-6-15(12)22)7-11-3-2-4-14(19)16(11)20/h2-6,8-9,21H,7H2,1H3,(H,24,25)
InChIKey
AWQJOXCVVKFAOK-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(methylamino)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

376.03815 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.04543 181.4
[M+Na]+ 399.02737 192.8
[M-H]- 375.03087 186.7
[M+NH4]+ 394.07197 194.2
[M+K]+ 415.00131 185.4
[M+H-H2O]+ 359.03541 174.5
[M+HCOO]- 421.03635 192.7
[M+CH3COO]- 435.05200 217.5
[M+Na-2H]- 397.01282 184.0
[M]+ 376.03760 187.1
[M]- 376.03870 187.1
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