CID 33668

2-heptylphenol

Structural Information

Molecular Formula
C13H20O
SMILES
CCCCCCCC1=CC=CC=C1O
InChI
InChI=1S/C13H20O/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14/h7-8,10-11,14H,2-6,9H2,1H3
InChIKey
FIWYWGLEPWBBQU-UHFFFAOYSA-N
Compound name
2-heptylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3807
Patents

192.15141 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.15869 145.6
[M+Na]+ 215.14063 158.2
[M+NH4]+ 210.18523 154.3
[M+K]+ 231.11457 150.1
[M-H]- 191.14413 148.0
[M+Na-2H]- 213.12608 152.1
[M]+ 192.15086 148.1
[M]- 192.15196 148.1
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