CID 15730

4-octylphenol

Structural Information

Molecular Formula
C14H22O
SMILES
CCCCCCCCC1=CC=C(C=C1)O
InChI
InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
InChIKey
NTDQQZYCCIDJRK-UHFFFAOYSA-N
Compound name
4-octylphenol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

562
References

58873
Patents

206.16707 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.17435 150.3
[M+Na]+ 229.15629 156.1
[M-H]- 205.15979 151.9
[M+NH4]+ 224.20089 168.9
[M+K]+ 245.13023 152.6
[M+H-H2O]+ 189.16433 144.2
[M+HCOO]- 251.16527 171.9
[M+CH3COO]- 265.18092 187.0
[M+Na-2H]- 227.14174 154.6
[M]+ 206.16652 152.0
[M]- 206.16762 152.0
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