CID 18594

2-hexylphenol

Structural Information

Molecular Formula
C12H18O
SMILES
CCCCCCC1=CC=CC=C1O
InChI
InChI=1S/C12H18O/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10,13H,2-5,8H2,1H3
InChIKey
ABMULKFGWTYIIK-UHFFFAOYSA-N
Compound name
2-hexylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6103
Patents

178.13577 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 141.0
[M+Na]+ 201.12499 153.8
[M+NH4]+ 196.16959 149.9
[M+K]+ 217.09893 146.0
[M-H]- 177.12849 143.4
[M+Na-2H]- 199.11044 147.8
[M]+ 178.13522 143.6
[M]- 178.13632 143.6
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