CID 5277003

Chembl550691

Structural Information

Molecular Formula
C18H13Cl2NO3
SMILES
CN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C18H13Cl2NO3/c1-21-9-13(18(23)24)17(22)12-8-10(5-6-15(12)21)7-11-3-2-4-14(19)16(11)20/h2-6,8-9H,7H2,1H3,(H,23,24)
InChIKey
COYQXWRKWWNNLQ-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

361.02725 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.03453 176.3
[M+Na]+ 384.01647 188.6
[M-H]- 360.01997 181.7
[M+NH4]+ 379.06107 190.1
[M+K]+ 399.99041 181.1
[M+H-H2O]+ 344.02451 169.6
[M+HCOO]- 406.02545 186.6
[M+CH3COO]- 420.04110 212.5
[M+Na-2H]- 382.00192 178.5
[M]+ 361.02670 182.6
[M]- 361.02780 182.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe