CID 74548

2,4-dioctylphenol

Structural Information

Molecular Formula
C22H38O
SMILES
CCCCCCCCC1=CC(=C(C=C1)O)CCCCCCCC
InChI
InChI=1S/C22H38O/c1-3-5-7-9-11-13-15-20-17-18-22(23)21(19-20)16-14-12-10-8-6-4-2/h17-19,23H,3-16H2,1-2H3
InChIKey
RLMZELPHRPTNJX-UHFFFAOYSA-N
Compound name
2,4-dioctylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

102
Patents

318.29227 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.29955 186.2
[M+Na]+ 341.28149 189.5
[M-H]- 317.28499 186.6
[M+NH4]+ 336.32609 200.6
[M+K]+ 357.25543 184.0
[M+H-H2O]+ 301.28953 178.7
[M+HCOO]- 363.29047 205.1
[M+CH3COO]- 377.30612 212.1
[M+Na-2H]- 339.26694 185.5
[M]+ 318.29172 191.2
[M]- 318.29282 191.2
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