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

26
Patents

208.10994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 146.6
[M+Na]+ 231.09916 152.5
[M-H]- 207.10266 148.7
[M+NH4]+ 226.14376 164.7
[M+K]+ 247.07310 151.4
[M+H-H2O]+ 191.10720 141.2
[M+HCOO]- 253.10814 166.0
[M+CH3COO]- 267.12379 184.3
[M+Na-2H]- 229.08461 151.0
[M]+ 208.10939 147.5
[M]- 208.11049 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.