CID 5276985

Schembl1043479

Structural Information

Molecular Formula
C21H19Cl2NO3
SMILES
CC(C)CN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C21H19Cl2NO3/c1-12(2)10-24-11-16(21(26)27)20(25)15-9-13(6-7-18(15)24)8-14-4-3-5-17(22)19(14)23/h3-7,9,11-12H,8,10H2,1-2H3,(H,26,27)
InChIKey
NZVDRCDJXMEZPT-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

403.0742 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.08148 188.7
[M+Na]+ 426.06342 199.4
[M-H]- 402.06692 193.6
[M+NH4]+ 421.10802 200.7
[M+K]+ 442.03736 191.8
[M+H-H2O]+ 386.07146 181.6
[M+HCOO]- 448.07240 197.0
[M+CH3COO]- 462.08805 222.0
[M+Na-2H]- 424.04887 188.3
[M]+ 403.07365 195.5
[M]- 403.07475 195.5
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