CID 2733717

3-hydroxy-2,2-dimethyl-3-(4-methylphenyl)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
1
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]+ 209.11722 146.0
[M+Na]+ 231.09916 152.4
[M-H]- 207.10266 147.1
[M+NH4]+ 226.14376 163.7
[M+K]+ 247.07310 150.4
[M+H-H2O]+ 191.10720 141.2
[M+HCOO]- 253.10814 163.9
[M+CH3COO]- 267.12379 183.6
[M+Na-2H]- 229.08461 149.4
[M]+ 208.10939 145.6
[M]- 208.11049 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.