CID 84099

3,4-dichlorobenzyloxyacetic acid

Structural Information

Molecular Formula
C9H8Cl2O3
SMILES
C1=CC(=C(C=C1COCC(=O)O)Cl)Cl
InChI
InChI=1S/C9H8Cl2O3/c10-7-2-1-6(3-8(7)11)4-14-5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKey
MWZJIYRBTKZIPI-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)methoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

6
Patents

233.98505 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.992326 141.8
[M+Na]+ 256.974268 151.7
[M-H]- 232.977774 144.0
[M+NH4]+ 252.018873 160.6
[M+K]+ 272.948208 146.9
[M+H-H2O]+ 216.982310 138.4
[M+HCOO]- 278.983251 155.2
[M+CH3COO]- 292.998901 185.6
[M+Na-2H]- 254.959716 146.0
[M]+ 233.98450142 146.7
[M]- 233.98559858 146.7
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