CID 3736464

355420-58-5

Structural Information

Molecular Formula
C25H17BrClNO3
SMILES
CC1=C2C(=CC=C1)C(=CC(=N2)C3=CC=C(C=C3)Cl)C(=O)OCC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C25H17BrClNO3/c1-15-3-2-4-20-21(13-22(28-24(15)20)16-7-11-19(27)12-8-16)25(30)31-14-23(29)17-5-9-18(26)10-6-17/h2-13H,14H2,1H3
InChIKey
KGYQSUSKDGIZNF-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.00803 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.01531 207.7
[M+Na]+ 515.99725 218.7
[M-H]- 492.00075 218.8
[M+NH4]+ 511.04185 218.9
[M+K]+ 531.97119 205.2
[M+H-H2O]+ 476.00529 204.3
[M+HCOO]- 538.00623 219.8
[M+CH3COO]- 552.02188 218.3
[M+Na-2H]- 513.98270 209.7
[M]+ 493.00748 230.8
[M]- 493.00858 230.8
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.