CID 24801476

2-[6-bromo-4-(4-chlorophenyl)-2-oxo-chromen-3-yl]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C21H18BrClO4
SMILES
CC(C)CC(C1=C(C2=C(C=CC(=C2)Br)OC1=O)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C21H18BrClO4/c1-11(2)9-16(20(24)25)19-18(12-3-6-14(23)7-4-12)15-10-13(22)5-8-17(15)27-21(19)26/h3-8,10-11,16H,9H2,1-2H3,(H,24,25)
InChIKey
HOKMZRJJDFZVMZ-UHFFFAOYSA-N
Compound name
2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.0077 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.01498 194.7
[M+Na]+ 470.99692 206.0
[M-H]- 447.00042 204.2
[M+NH4]+ 466.04152 207.8
[M+K]+ 486.97086 194.1
[M+H-H2O]+ 431.00496 193.7
[M+HCOO]- 493.00590 205.3
[M+CH3COO]- 507.02155 224.8
[M+Na-2H]- 468.98237 195.8
[M]+ 448.00715 218.6
[M]- 448.00825 218.6
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

No patent data available for this compound.