CID 102973

4-(octan-4-yl)phenol

Structural Information

Molecular Formula
C14H22O
SMILES
CCCCC(CCC)C1=CC=C(C=C1)O
InChI
InChI=1S/C14H22O/c1-3-5-7-12(6-4-2)13-8-10-14(15)11-9-13/h8-12,15H,3-7H2,1-2H3
InChIKey
PMYJONITFALWEP-UHFFFAOYSA-N
Compound name
4-octan-4-ylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

206.16707 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.17435 150.7
[M+Na]+ 229.15629 156.3
[M-H]- 205.15979 152.4
[M+NH4]+ 224.20089 169.3
[M+K]+ 245.13023 153.3
[M+H-H2O]+ 189.16433 144.8
[M+HCOO]- 251.16527 171.4
[M+CH3COO]- 265.18092 187.8
[M+Na-2H]- 227.14174 153.8
[M]+ 206.16652 151.8
[M]- 206.16762 151.8
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