CID 15354826

3-(4-chlorophenoxy)benzoic acid

Structural Information

Molecular Formula
C13H9ClO3
SMILES
C1=CC(=CC(=C1)OC2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C13H9ClO3/c14-10-4-6-11(7-5-10)17-12-3-1-2-9(8-12)13(15)16/h1-8H,(H,15,16)
InChIKey
ICBGRQBEFICVLK-UHFFFAOYSA-N
Compound name
3-(4-chlorophenoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

248.02402 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.03130 149.5
[M+Na]+ 271.01324 158.7
[M-H]- 247.01674 155.3
[M+NH4]+ 266.05784 166.8
[M+K]+ 286.98718 153.9
[M+H-H2O]+ 231.02128 143.5
[M+HCOO]- 293.02222 168.1
[M+CH3COO]- 307.03787 188.7
[M+Na-2H]- 268.99869 154.7
[M]+ 248.02347 152.4
[M]- 248.02457 152.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe