CID 5277014

Schembl1045171

Structural Information

Molecular Formula
C21H19Cl2NO4
SMILES
CC(C)(CN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O)O
InChI
InChI=1S/C21H19Cl2NO4/c1-21(2,28)11-24-10-15(20(26)27)19(25)14-9-12(6-7-17(14)24)8-13-4-3-5-16(22)18(13)23/h3-7,9-10,28H,8,11H2,1-2H3,(H,26,27)
InChIKey
DATNRCFRYYMMLG-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

419.06912 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.07640 193.0
[M+Na]+ 442.05834 203.5
[M-H]- 418.06184 197.0
[M+NH4]+ 437.10294 203.7
[M+K]+ 458.03228 196.2
[M+H-H2O]+ 402.06638 186.4
[M+HCOO]- 464.06732 199.3
[M+CH3COO]- 478.08297 221.5
[M+Na-2H]- 440.04379 194.4
[M]+ 419.06857 199.5
[M]- 419.06967 199.5
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