CID 251285

2,2-dimethyl-1-phenylpropane-1,3-diol

Structural Information

Molecular Formula
C11H16O2
SMILES
CC(C)(CO)C(C1=CC=CC=C1)O
InChI
InChI=1S/C11H16O2/c1-11(2,8-12)10(13)9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3
InChIKey
UTWCLCFHXYGTTF-UHFFFAOYSA-N
Compound name
2,2-dimethyl-1-phenylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

160
Patents

180.11504 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.12232 140.9
[M+Na]+ 203.10426 146.8
[M-H]- 179.10776 141.7
[M+NH4]+ 198.14886 159.6
[M+K]+ 219.07820 144.5
[M+H-H2O]+ 163.11230 136.0
[M+HCOO]- 225.11324 159.7
[M+CH3COO]- 239.12889 177.3
[M+Na-2H]- 201.08971 146.5
[M]+ 180.11449 139.6
[M]- 180.11559 139.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe