CID 19031375

3,3-dimethyl-2-phenoxybutanoic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(C)(C)C(C(=O)O)OC1=CC=CC=C1
InChI
InChI=1S/C12H16O3/c1-12(2,3)10(11(13)14)15-9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,13,14)
InChIKey
MJKLWLFTMWTFGD-UHFFFAOYSA-N
Compound name
3,3-dimethyl-2-phenoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

208.10994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 146.6
[M+Na]+ 231.099158 152.5
[M-H]- 207.102664 148.7
[M+NH4]+ 226.143763 164.7
[M+K]+ 247.073098 151.4
[M+H-H2O]+ 191.107200 141.2
[M+HCOO]- 253.108141 166.0
[M+CH3COO]- 267.123791 184.3
[M+Na-2H]- 229.084606 151.0
[M]+ 208.10939142 147.5
[M]- 208.11048858 147.5
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