CID 5276979

Schembl1043280

Structural Information

Molecular Formula
C20H17Cl2NO4
SMILES
COC(=O)C1=CN(C2=C(C1=O)C=C(C=C2)CC3=C(C(=CC=C3)Cl)Cl)CCO
InChI
InChI=1S/C20H17Cl2NO4/c1-27-20(26)15-11-23(7-8-24)17-6-5-12(10-14(17)19(15)25)9-13-3-2-4-16(21)18(13)22/h2-6,10-11,24H,7-9H2,1H3
InChIKey
LLLNQENQJMHMNL-UHFFFAOYSA-N
Compound name
methyl 6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

405.05347 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.06075 188.2
[M+Na]+ 428.04269 199.4
[M-H]- 404.04619 193.2
[M+NH4]+ 423.08729 200.1
[M+K]+ 444.01663 192.3
[M+H-H2O]+ 388.05073 180.8
[M+HCOO]- 450.05167 197.9
[M+CH3COO]- 464.06732 219.7
[M+Na-2H]- 426.02814 189.4
[M]+ 405.05292 196.4
[M]- 405.05402 196.4
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

No patent data available for this compound.