CID 46160

M-cresol, 6-heptyl-

Structural Information

Molecular Formula
C14H22O
SMILES
CCCCCCCC1=C(C=C(C=C1)C)O
InChI
InChI=1S/C14H22O/c1-3-4-5-6-7-8-13-10-9-12(2)11-14(13)15/h9-11,15H,3-8H2,1-2H3
InChIKey
PFEFNRYFGDCFFT-UHFFFAOYSA-N
Compound name
2-heptyl-5-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.16707 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.17435 149.7
[M+Na]+ 229.15629 156.4
[M-H]- 205.15979 151.7
[M+NH4]+ 224.20089 168.7
[M+K]+ 245.13023 153.0
[M+H-H2O]+ 189.16433 143.9
[M+HCOO]- 251.16527 171.3
[M+CH3COO]- 265.18092 188.1
[M+Na-2H]- 227.14174 153.4
[M]+ 206.16652 151.8
[M]- 206.16762 151.8
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