CID 96853

3-ethyl-3-phenylpentane-1,5-diol

Structural Information

Molecular Formula
C13H20O2
SMILES
CCC(CCO)(CCO)C1=CC=CC=C1
InChI
InChI=1S/C13H20O2/c1-2-13(8-10-14,9-11-15)12-6-4-3-5-7-12/h3-7,14-15H,2,8-11H2,1H3
InChIKey
JDYDBAVDWRWTCJ-UHFFFAOYSA-N
Compound name
3-ethyl-3-phenylpentane-1,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.14633 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 150.2
[M+Na]+ 231.135548 155.5
[M-H]- 207.139054 150.5
[M+NH4]+ 226.180153 167.8
[M+K]+ 247.109488 152.2
[M+H-H2O]+ 191.143590 144.8
[M+HCOO]- 253.144531 169.3
[M+CH3COO]- 267.160181 182.5
[M+Na-2H]- 229.120996 156.0
[M]+ 208.14578142 150.2
[M]- 208.14687858 150.2
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.