CID 2733717

3-hydroxy-2,2-dimethyl-3-(p-tolyl)propanoic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
CC1=CC=C(C=C1)C(C(C)(C)C(=O)O)O
InChI
InChI=1S/C12H16O3/c1-8-4-6-9(7-5-8)10(13)12(2,3)11(14)15/h4-7,10,13H,1-3H3,(H,14,15)
InChIKey
AQHNAIWQBJLNNS-UHFFFAOYSA-N
Compound name
3-hydroxy-2,2-dimethyl-3-(4-methylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

208.10994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 146.0
[M+Na]+ 231.099158 152.4
[M-H]- 207.102664 147.1
[M+NH4]+ 226.143763 163.7
[M+K]+ 247.073098 150.4
[M+H-H2O]+ 191.107200 141.2
[M+HCOO]- 253.108141 163.9
[M+CH3COO]- 267.123791 183.6
[M+Na-2H]- 229.084606 149.4
[M]+ 208.10939142 145.6
[M]- 208.11048858 145.6
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.