CID 5277001

Schembl1044727

Structural Information

Molecular Formula
C22H21Cl2NO4
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCCCCO
InChI
InChI=1S/C22H21Cl2NO4/c23-18-6-4-5-15(20(18)24)11-14-7-8-19-16(12-14)21(27)17(22(28)29)13-25(19)9-2-1-3-10-26/h4-8,12-13,26H,1-3,9-11H2,(H,28,29)
InChIKey
OZAMKZSUOMUBLF-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(5-hydroxypentyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

433.08478 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.09206 196.7
[M+Na]+ 456.07400 206.5
[M-H]- 432.07750 200.0
[M+NH4]+ 451.11860 206.7
[M+K]+ 472.04794 198.3
[M+H-H2O]+ 416.08204 189.3
[M+HCOO]- 478.08298 204.3
[M+CH3COO]- 492.09863 223.9
[M+Na-2H]- 454.05945 196.6
[M]+ 433.08423 203.9
[M]- 433.08533 203.9
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