CID 88345

3-pentylphenol

Structural Information

Molecular Formula
C11H16O
SMILES
CCCCCC1=CC(=CC=C1)O
InChI
InChI=1S/C11H16O/c1-2-3-4-6-10-7-5-8-11(12)9-10/h5,7-9,12H,2-4,6H2,1H3
InChIKey
LWZQGUMHXPGQAF-UHFFFAOYSA-N
Compound name
3-pentylphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

896
Patents

164.12012 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.12740 136.3
[M+Na]+ 187.10934 143.5
[M-H]- 163.11284 138.5
[M+NH4]+ 182.15394 156.7
[M+K]+ 203.08328 140.7
[M+H-H2O]+ 147.11738 130.9
[M+HCOO]- 209.11832 159.0
[M+CH3COO]- 223.13397 177.9
[M+Na-2H]- 185.09479 142.4
[M]+ 164.11957 137.0
[M]- 164.12067 137.0
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