CID 51059990

3-(4-((3-chloro-4-methoxybenzyl)oxy)phenyl)butanoic acid

Structural Information

Molecular Formula
C18H19ClO4
SMILES
CC(CC(=O)O)C1=CC=C(C=C1)OCC2=CC(=C(C=C2)OC)Cl
InChI
InChI=1S/C18H19ClO4/c1-12(9-18(20)21)14-4-6-15(7-5-14)23-11-13-3-8-17(22-2)16(19)10-13/h3-8,10,12H,9,11H2,1-2H3,(H,20,21)
InChIKey
DETVUMCTRQOZIW-UHFFFAOYSA-N
Compound name
3-[4-[(3-chloro-4-methoxyphenyl)methoxy]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0972 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10448 174.7
[M+Na]+ 357.08642 182.1
[M-H]- 333.08992 180.1
[M+NH4]+ 352.13102 188.7
[M+K]+ 373.06036 177.6
[M+H-H2O]+ 317.09446 167.8
[M+HCOO]- 379.09540 190.8
[M+CH3COO]- 393.11105 207.7
[M+Na-2H]- 355.07187 175.4
[M]+ 334.09665 180.7
[M]- 334.09775 180.7
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

No patent data available for this compound.