CID 3057759

Brn 5579516

Structural Information

Molecular Formula
C17H15ClO4
SMILES
CC1=C(C=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)OC(C)C(=O)O
InChI
InChI=1S/C17H15ClO4/c1-10-3-4-13(9-15(10)22-11(2)17(20)21)16(19)12-5-7-14(18)8-6-12/h3-9,11H,1-2H3,(H,20,21)
InChIKey
METBMERQAIEXBJ-UHFFFAOYSA-N
Compound name
2-[5-(4-chlorobenzoyl)-2-methylphenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0659 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07318 169.6
[M+Na]+ 341.05512 183.5
[M+NH4]+ 336.09972 176.5
[M+K]+ 357.02906 177.5
[M-H]- 317.05862 172.2
[M+Na-2H]- 339.04057 176.4
[M]+ 318.06535 172.6
[M]- 318.06645 172.6
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.