CID 51059998

3-chloro-4-((4-isopropoxybenzyl)oxy)benzoic acid

Structural Information

Molecular Formula
C17H17ClO4
SMILES
CC(C)OC1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)O)Cl
InChI
InChI=1S/C17H17ClO4/c1-11(2)22-14-6-3-12(4-7-14)10-21-16-8-5-13(17(19)20)9-15(16)18/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKey
VRUFKQUHBMLDFJ-UHFFFAOYSA-N
Compound name
3-chloro-4-[(4-propan-2-yloxyphenyl)methoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.08154 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.088816 170.0
[M+Na]+ 343.070758 177.9
[M-H]- 319.074264 175.6
[M+NH4]+ 338.115363 184.6
[M+K]+ 359.044698 173.6
[M+H-H2O]+ 303.078800 163.4
[M+HCOO]- 365.079741 186.5
[M+CH3COO]- 379.095391 204.8
[M+Na-2H]- 341.056206 171.2
[M]+ 320.08099142 175.6
[M]- 320.08208858 175.6
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.