CID 2120123

4-butoxy-3-chloro-5-ethoxybenzoic acid

Structural Information

Molecular Formula
C13H17ClO4
SMILES
CCCCOC1=C(C=C(C=C1Cl)C(=O)O)OCC
InChI
InChI=1S/C13H17ClO4/c1-3-5-6-18-12-10(14)7-9(13(15)16)8-11(12)17-4-2/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKey
GDSHBAGQRADQSZ-UHFFFAOYSA-N
Compound name
4-butoxy-3-chloro-5-ethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.08154 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08882 157.5
[M+Na]+ 295.07076 166.2
[M-H]- 271.07426 160.0
[M+NH4]+ 290.11536 174.6
[M+K]+ 311.04470 162.6
[M+H-H2O]+ 255.07880 152.5
[M+HCOO]- 317.07974 174.9
[M+CH3COO]- 331.09539 196.2
[M+Na-2H]- 293.05621 159.6
[M]+ 272.08099 164.7
[M]- 272.08209 164.7
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.