CID 5277030

Schembl1045308

Structural Information

Molecular Formula
C25H20ClNO3
SMILES
C1=CC=C(C=C1)CCN2C=C(C(=O)C3=C2C=CC(=C3)CC4=CC=CC=C4Cl)C(=O)O
InChI
InChI=1S/C25H20ClNO3/c26-22-9-5-4-8-19(22)14-18-10-11-23-20(15-18)24(28)21(25(29)30)16-27(23)13-12-17-6-2-1-3-7-17/h1-11,15-16H,12-14H2,(H,29,30)
InChIKey
GCZSFWZHQAFNPB-UHFFFAOYSA-N
Compound name
6-[(2-chlorophenyl)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

417.11316 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.12044 199.7
[M+Na]+ 440.10238 208.6
[M-H]- 416.10588 207.5
[M+NH4]+ 435.14698 209.3
[M+K]+ 456.07632 200.2
[M+H-H2O]+ 400.11042 189.2
[M+HCOO]- 462.11136 213.4
[M+CH3COO]- 476.12701 208.8
[M+Na-2H]- 438.08783 201.6
[M]+ 417.11261 203.6
[M]- 417.11371 203.6
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