CID 43562171

4-(2-chloro-4-methoxyphenyl)butanoic acid

Structural Information

Molecular Formula
C11H13ClO3
SMILES
COC1=CC(=C(C=C1)CCCC(=O)O)Cl
InChI
InChI=1S/C11H13ClO3/c1-15-9-6-5-8(10(12)7-9)3-2-4-11(13)14/h5-7H,2-4H2,1H3,(H,13,14)
InChIKey
QJVIFSDPCIMMKF-UHFFFAOYSA-N
Compound name
4-(2-chloro-4-methoxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.05533 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06261 146.2
[M+Na]+ 251.04455 155.0
[M-H]- 227.04805 148.8
[M+NH4]+ 246.08915 164.9
[M+K]+ 267.01849 151.2
[M+H-H2O]+ 211.05259 141.6
[M+HCOO]- 273.05353 164.1
[M+CH3COO]- 287.06918 186.9
[M+Na-2H]- 249.03000 150.0
[M]+ 228.05478 150.8
[M]- 228.05588 150.8
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.