CID 1739437

355434-01-4

Structural Information

Molecular Formula
C27H21Cl2NO3
SMILES
CC1=CC2=C(C=C1)N=C(C=C2C(=O)OCC(=O)C3=C(C=C(C=C3)Cl)Cl)C4=CC(=C(C=C4)C)C
InChI
InChI=1S/C27H21Cl2NO3/c1-15-4-9-24-21(10-15)22(13-25(30-24)18-6-5-16(2)17(3)11-18)27(32)33-14-26(31)20-8-7-19(28)12-23(20)29/h4-13H,14H2,1-3H3
InChIKey
JOOVXXBFOLVQRQ-UHFFFAOYSA-N
Compound name
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)-6-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.08984 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.09712 211.9
[M+Na]+ 500.07906 222.2
[M-H]- 476.08256 220.7
[M+NH4]+ 495.12366 220.9
[M+K]+ 516.05300 214.4
[M+H-H2O]+ 460.08710 201.9
[M+HCOO]- 522.08804 220.5
[M+CH3COO]- 536.10369 220.7
[M+Na-2H]- 498.06451 210.1
[M]+ 477.08929 220.2
[M]- 477.09039 220.2
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

No patent data available for this compound.