CID 5276984

Schembl1042755

Structural Information

Molecular Formula
C26H21Cl2NO3
SMILES
C1=CC=C(C=C1)CCCN2C=C(C(=O)C3=C2C=CC(=C3)CC4=C(C(=CC=C4)Cl)Cl)C(=O)O
InChI
InChI=1S/C26H21Cl2NO3/c27-22-10-4-9-19(24(22)28)14-18-11-12-23-20(15-18)25(30)21(26(31)32)16-29(23)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-12,15-16H,5,8,13-14H2,(H,31,32)
InChIKey
JENQOBQCXYIHRO-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-(3-phenylpropyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

465.08984 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.09712 208.6
[M+Na]+ 488.07906 218.3
[M-H]- 464.08256 215.8
[M+NH4]+ 483.12366 217.2
[M+K]+ 504.05300 209.2
[M+H-H2O]+ 448.08710 198.6
[M+HCOO]- 510.08804 217.1
[M+CH3COO]- 524.10369 216.9
[M+Na-2H]- 486.06451 208.6
[M]+ 465.08929 214.9
[M]- 465.09039 214.9
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