CID 2120075

3-chloro-5-methoxy-4-(3-methylbutoxy)benzoic acid

Structural Information

Molecular Formula
C13H17ClO4
SMILES
CC(C)CCOC1=C(C=C(C=C1Cl)C(=O)O)OC
InChI
InChI=1S/C13H17ClO4/c1-8(2)4-5-18-12-10(14)6-9(13(15)16)7-11(12)17-3/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKey
ZCRSVQBSDNJUGS-UHFFFAOYSA-N
Compound name
3-chloro-5-methoxy-4-(3-methylbutoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.08154 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08882 157.0
[M+Na]+ 295.07076 165.5
[M-H]- 271.07426 159.7
[M+NH4]+ 290.11536 174.1
[M+K]+ 311.04470 162.4
[M+H-H2O]+ 255.07880 152.2
[M+HCOO]- 317.07974 173.5
[M+CH3COO]- 331.09539 197.1
[M+Na-2H]- 293.05621 158.0
[M]+ 272.08099 163.7
[M]- 272.08209 163.7
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.