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]+ 209.11722 146.8
[M+Na]+ 231.09916 152.9
[M-H]- 207.10266 148.8
[M+NH4]+ 226.14376 164.9
[M+K]+ 247.07310 151.2
[M+H-H2O]+ 191.10720 141.2
[M+HCOO]- 253.10814 167.2
[M+CH3COO]- 267.12379 184.1
[M+Na-2H]- 229.08461 152.4
[M]+ 208.10939 148.4
[M]- 208.11049 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.