CID 5277009

Schembl1043250

Structural Information

Molecular Formula
C24H23Cl2NO3
SMILES
C1CCC(CC1)CN2C=C(C(=O)C3=C2C=CC(=C3)CC4=C(C(=CC=C4)Cl)Cl)C(=O)O
InChI
InChI=1S/C24H23Cl2NO3/c25-20-8-4-7-17(22(20)26)11-16-9-10-21-18(12-16)23(28)19(24(29)30)14-27(21)13-15-5-2-1-3-6-15/h4,7-10,12,14-15H,1-3,5-6,11,13H2,(H,29,30)
InChIKey
SSJMRCPEFKODPB-UHFFFAOYSA-N
Compound name
1-(cyclohexylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

443.1055 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.11278 202.5
[M+Na]+ 466.09472 210.2
[M-H]- 442.09822 208.9
[M+NH4]+ 461.13932 211.8
[M+K]+ 482.06866 201.8
[M+H-H2O]+ 426.10276 193.1
[M+HCOO]- 488.10370 207.5
[M+CH3COO]- 502.11935 210.1
[M+Na-2H]- 464.08017 200.7
[M]+ 443.10495 204.0
[M]- 443.10605 204.0
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