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]+ 221.18999 153.6
[M+Na]+ 243.17193 160.8
[M-H]- 219.17543 155.8
[M+NH4]+ 238.21653 172.3
[M+K]+ 259.14587 157.2
[M+H-H2O]+ 203.17997 147.8
[M+HCOO]- 265.18091 174.9
[M+CH3COO]- 279.19656 192.3
[M+Na-2H]- 241.15738 156.1
[M]+ 220.18216 156.4
[M]- 220.18326 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