CID 71757182

3-[4-(benzyloxy)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid

Structural Information

Molecular Formula
C18H20O4
SMILES
CC(C)(C(C1=CC=C(C=C1)OCC2=CC=CC=C2)O)C(=O)O
InChI
InChI=1S/C18H20O4/c1-18(2,17(20)21)16(19)14-8-10-15(11-9-14)22-12-13-6-4-3-5-7-13/h3-11,16,19H,12H2,1-2H3,(H,20,21)
InChIKey
GCTLDDCFPJNPJU-UHFFFAOYSA-N
Compound name
3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.13617 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.143446 170.1
[M+Na]+ 323.125388 174.7
[M-H]- 299.128894 173.7
[M+NH4]+ 318.169993 183.2
[M+K]+ 339.099328 171.6
[M+H-H2O]+ 283.133430 162.9
[M+HCOO]- 345.134371 187.5
[M+CH3COO]- 359.150021 199.6
[M+Na-2H]- 321.110836 172.9
[M]+ 300.13562142 170.5
[M]- 300.13671858 170.5
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.