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]+ 237.184906 158.9
[M+Na]+ 259.166848 163.7
[M-H]- 235.170354 159.2
[M+NH4]+ 254.211453 175.5
[M+K]+ 275.140788 160.5
[M+H-H2O]+ 219.174890 153.7
[M+HCOO]- 281.175831 175.8
[M+CH3COO]- 295.191481 189.1
[M+Na-2H]- 257.152296 164.5
[M]+ 236.17708142 159.2
[M]- 236.17817858 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.