CID 18736879

Schembl21961908

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(CCC1=CC=CC=C1)(CC(=O)O)O
InChI
InChI=1S/C12H16O3/c1-12(15,9-11(13)14)8-7-10-5-3-2-4-6-10/h2-6,15H,7-9H2,1H3,(H,13,14)
InChIKey
BSAWBZRUZBXPSU-UHFFFAOYSA-N
Compound name
3-hydroxy-3-methyl-5-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

208.10994 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 147.4
[M+Na]+ 231.099158 153.0
[M-H]- 207.102664 147.9
[M+NH4]+ 226.143763 164.7
[M+K]+ 247.073098 150.4
[M+H-H2O]+ 191.107200 142.0
[M+HCOO]- 253.108141 166.2
[M+CH3COO]- 267.123791 181.5
[M+Na-2H]- 229.084606 152.5
[M]+ 208.10939142 147.1
[M]- 208.11048858 147.1
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

patents stripe