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 167.9
[M+Na]+ 341.05512 175.8
[M-H]- 317.05862 173.7
[M+NH4]+ 336.09972 182.4
[M+K]+ 357.02906 171.5
[M+H-H2O]+ 301.06316 161.6
[M+HCOO]- 363.06410 183.7
[M+CH3COO]- 377.07975 204.9
[M+Na-2H]- 339.04057 168.1
[M]+ 318.06535 172.4
[M]- 318.06645 172.4
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