CID 5277057

Schembl1042872

Structural Information

Molecular Formula
C21H17Cl2NO3
SMILES
C1CC(C1)N2C=C(C(=O)C3=C2C=CC(=C3)CC4=C(C(=CC=C4)Cl)Cl)C(=O)O
InChI
InChI=1S/C21H17Cl2NO3/c22-17-6-1-3-13(19(17)23)9-12-7-8-18-15(10-12)20(25)16(21(26)27)11-24(18)14-4-2-5-14/h1,3,6-8,10-11,14H,2,4-5,9H2,(H,26,27)
InChIKey
JXKPFBAJPSOGAY-UHFFFAOYSA-N
Compound name
1-cyclobutyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

401.05856 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.06584 181.9
[M+Na]+ 424.04778 191.5
[M-H]- 400.05128 188.8
[M+NH4]+ 419.09238 187.5
[M+K]+ 440.02172 186.8
[M+H-H2O]+ 384.05582 168.8
[M+HCOO]- 446.05676 189.7
[M+CH3COO]- 460.07241 221.7
[M+Na-2H]- 422.03323 182.4
[M]+ 401.05801 194.6
[M]- 401.05911 194.6
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