CID 86123653

3-(benzyloxy)-3-methylbutanoic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(C)(CC(=O)O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H16O3/c1-12(2,8-11(13)14)15-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKey
VNAGEPKLHBWXSX-UHFFFAOYSA-N
Compound name
3-methyl-3-phenylmethoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.10994 Da
Monoisotopic Mass

1.7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.