CID 24264920

2-[(4-chlorophenyl)methyl]-3-methoxypropanoic acid

Structural Information

Molecular Formula
C11H13ClO3
SMILES
COCC(CC1=CC=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C11H13ClO3/c1-15-7-9(11(13)14)6-8-2-4-10(12)5-3-8/h2-5,9H,6-7H2,1H3,(H,13,14)
InChIKey
OYFIZMCQNZQEHU-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methyl]-3-methoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.05533 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.062606 146.8
[M+Na]+ 251.044548 154.3
[M-H]- 227.048054 149.0
[M+NH4]+ 246.089153 165.1
[M+K]+ 267.018488 151.0
[M+H-H2O]+ 211.052590 142.0
[M+HCOO]- 273.053531 163.6
[M+CH3COO]- 287.069181 186.6
[M+Na-2H]- 249.029996 150.0
[M]+ 228.05478142 150.4
[M]- 228.05587858 150.4
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.