CID 299476

2-benzyl-2-methyl-1,3-propanediol

Structural Information

Molecular Formula
C11H16O2
SMILES
CC(CC1=CC=CC=C1)(CO)CO
InChI
InChI=1S/C11H16O2/c1-11(8-12,9-13)7-10-5-3-2-4-6-10/h2-6,12-13H,7-9H2,1H3
InChIKey
XEDJJCRGHSVDKQ-UHFFFAOYSA-N
Compound name
2-benzyl-2-methylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

180.11504 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.12232 141.0
[M+Na]+ 203.10426 147.1
[M-H]- 179.10776 141.7
[M+NH4]+ 198.14886 159.7
[M+K]+ 219.07820 144.3
[M+H-H2O]+ 163.11230 136.0
[M+HCOO]- 225.11324 160.8
[M+CH3COO]- 239.12889 176.5
[M+Na-2H]- 201.08971 147.8
[M]+ 180.11449 140.3
[M]- 180.11559 140.3
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