CID 13478288

3-(benzyloxy)-2,2-dimethylpropanoic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(C)(COCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H16O3/c1-12(2,11(13)14)9-15-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKey
LGPTVHABQNQBSK-UHFFFAOYSA-N
Compound name
2,2-dimethyl-3-phenylmethoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

208.10994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 146.8
[M+Na]+ 231.099158 152.9
[M-H]- 207.102664 148.8
[M+NH4]+ 226.143763 164.9
[M+K]+ 247.073098 151.2
[M+H-H2O]+ 191.107200 141.2
[M+HCOO]- 253.108141 167.2
[M+CH3COO]- 267.123791 184.1
[M+Na-2H]- 229.084606 152.4
[M]+ 208.10939142 148.4
[M]- 208.11048858 148.4
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