CID 46856386

3-(4-chlorophenyl)-2-methoxypropanoic acid

Structural Information

Molecular Formula
C10H11ClO3
SMILES
COC(CC1=CC=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C10H11ClO3/c1-14-9(10(12)13)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3,(H,12,13)
InChIKey
HLTZEXKDHFIJKM-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-methoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

250
Patents

214.03967 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.046946 142.0
[M+Na]+ 237.028888 150.0
[M-H]- 213.032394 144.5
[M+NH4]+ 232.073493 160.9
[M+K]+ 253.002828 146.9
[M+H-H2O]+ 197.036930 137.5
[M+HCOO]- 259.037871 159.2
[M+CH3COO]- 273.053521 183.6
[M+Na-2H]- 235.014336 145.8
[M]+ 214.03912142 145.3
[M]- 214.04021858 145.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe