CID 8814

4-tert-octylphenol

Structural Information

Molecular Formula
C14H22O
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O
InChI
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
InChIKey
ISAVYTVYFVQUDY-UHFFFAOYSA-N
Compound name
4-(2,4,4-trimethylpentan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

895
References

42534
Patents

206.16707 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.17435 149.4
[M+Na]+ 229.15629 156.3
[M-H]- 205.15979 151.8
[M+NH4]+ 224.20089 168.5
[M+K]+ 245.13023 153.7
[M+H-H2O]+ 189.16433 144.8
[M+HCOO]- 251.16527 168.0
[M+CH3COO]- 265.18092 187.2
[M+Na-2H]- 227.14174 155.4
[M]+ 206.16652 150.1
[M]- 206.16762 150.1
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