CID 30494

21133-82-4

Structural Information

Molecular Formula
C15H24O2
SMILES
CCC(CC)(CC(CC)(C1=CC=CC=C1)O)O
InChI
InChI=1S/C15H24O2/c1-4-14(16,5-2)12-15(17,6-3)13-10-8-7-9-11-13/h7-11,16-17H,4-6,12H2,1-3H3
InChIKey
HWNJIRZYSSVPAP-UHFFFAOYSA-N
Compound name
3-ethyl-5-phenylheptane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.17763 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.18491 158.9
[M+Na]+ 259.16685 163.7
[M-H]- 235.17035 159.2
[M+NH4]+ 254.21145 175.5
[M+K]+ 275.14079 160.5
[M+H-H2O]+ 219.17489 153.7
[M+HCOO]- 281.17583 175.8
[M+CH3COO]- 295.19148 189.1
[M+Na-2H]- 257.15230 164.5
[M]+ 236.17708 159.2
[M]- 236.17818 159.2
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.