CID 18922595

Benzyl 3-hydroxy-2,2-dimethylpropanoate

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(C)(CO)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H16O3/c1-12(2,9-13)11(14)15-8-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3
InChIKey
PLZZXRKTRWITII-UHFFFAOYSA-N
Compound name
benzyl 3-hydroxy-2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

199
Patents

208.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 147.0
[M+Na]+ 231.099158 153.2
[M-H]- 207.102664 149.1
[M+NH4]+ 226.143763 165.2
[M+K]+ 247.073098 151.5
[M+H-H2O]+ 191.107200 141.4
[M+HCOO]- 253.108141 167.4
[M+CH3COO]- 267.123791 183.4
[M+Na-2H]- 229.084606 152.6
[M]+ 208.10939142 148.6
[M]- 208.11048858 148.6
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

patents stripe