CID 3042583

60012-96-6

Structural Information

Molecular Formula
C17H15ClO4
SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-8-6-11(7-9-14)15(19)12-4-3-5-13(18)10-12/h3-10H,1-2H3,(H,20,21)
InChIKey
JIWVJAFWQBLUTA-UHFFFAOYSA-N
Compound name
2-[4-(3-chlorobenzoyl)phenoxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

318.0659 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.073176 168.6
[M+Na]+ 341.055118 176.3
[M-H]- 317.058624 174.3
[M+NH4]+ 336.099723 183.0
[M+K]+ 357.029058 171.9
[M+H-H2O]+ 301.063160 162.5
[M+HCOO]- 363.064101 183.7
[M+CH3COO]- 377.079751 203.2
[M+Na-2H]- 339.040566 171.6
[M]+ 318.06535142 172.7
[M]- 318.06644858 172.7
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