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

213
Patents

208.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 147.0
[M+Na]+ 231.09916 153.2
[M-H]- 207.10266 149.1
[M+NH4]+ 226.14376 165.2
[M+K]+ 247.07310 151.5
[M+H-H2O]+ 191.10720 141.4
[M+HCOO]- 253.10814 167.4
[M+CH3COO]- 267.12379 183.4
[M+Na-2H]- 229.08461 152.6
[M]+ 208.10939 148.6
[M]- 208.11049 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