CID 5277004

Chembl561099

Structural Information

Molecular Formula
C19H15Cl2NO3
SMILES
CCN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C19H15Cl2NO3/c1-2-22-10-14(19(24)25)18(23)13-9-11(6-7-16(13)22)8-12-4-3-5-15(20)17(12)21/h3-7,9-10H,2,8H2,1H3,(H,24,25)
InChIKey
HVWVEBJNUHGACI-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

375.0429 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.05018 181.0
[M+Na]+ 398.03212 192.8
[M-H]- 374.03562 186.1
[M+NH4]+ 393.07672 194.1
[M+K]+ 414.00606 185.1
[M+H-H2O]+ 358.04016 174.0
[M+HCOO]- 420.04110 190.8
[M+CH3COO]- 434.05675 215.3
[M+Na-2H]- 396.01757 182.6
[M]+ 375.04235 187.5
[M]- 375.04345 187.5
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