CID 82396

4-heptyl-2,6-dimethylphenol

Structural Information

Molecular Formula
C15H24O
SMILES
CCCCCCCC1=CC(=C(C(=C1)C)O)C
InChI
InChI=1S/C15H24O/c1-4-5-6-7-8-9-14-10-12(2)15(16)13(3)11-14/h10-11,16H,4-9H2,1-3H3
InChIKey
ODXLPNFLMWDVLM-UHFFFAOYSA-N
Compound name
4-heptyl-2,6-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

220.18271 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.189986 153.6
[M+Na]+ 243.171928 160.8
[M-H]- 219.175434 155.8
[M+NH4]+ 238.216533 172.3
[M+K]+ 259.145868 157.2
[M+H-H2O]+ 203.179970 147.8
[M+HCOO]- 265.180911 174.9
[M+CH3COO]- 279.196561 192.3
[M+Na-2H]- 241.157376 156.1
[M]+ 220.18216142 156.4
[M]- 220.18325858 156.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe