CID 16143

4-heptylphenol

Structural Information

Molecular Formula
C13H20O
SMILES
CCCCCCCC1=CC=C(C=C1)O
InChI
InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3
InChIKey
KNDDEFBFJLKPFE-UHFFFAOYSA-N
Compound name
4-heptylphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

6361
Patents

192.15141 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.15869 145.7
[M+Na]+ 215.14063 151.9
[M-H]- 191.14413 147.5
[M+NH4]+ 210.18523 164.9
[M+K]+ 231.11457 148.6
[M+H-H2O]+ 175.14867 139.8
[M+HCOO]- 237.14961 167.7
[M+CH3COO]- 251.16526 184.0
[M+Na-2H]- 213.12608 150.6
[M]+ 192.15086 147.0
[M]- 192.15196 147.0
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