CID 71673

Cicliomenol

Structural Information

Molecular Formula
C14H19IO
SMILES
CC1=CC(=C(C(=C1I)C)C2CCCCC2)O
InChI
InChI=1S/C14H19IO/c1-9-8-12(16)13(10(2)14(9)15)11-6-4-3-5-7-11/h8,11,16H,3-7H2,1-2H3
InChIKey
YDHKCEOBMPNVDR-UHFFFAOYSA-N
Compound name
2-cyclohexyl-4-iodo-3,5-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

330.04807 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.05535 158.5
[M+Na]+ 353.03729 158.0
[M-H]- 329.04079 156.4
[M+NH4]+ 348.08189 171.7
[M+K]+ 369.01123 160.2
[M+H-H2O]+ 313.04533 148.6
[M+HCOO]- 375.04627 172.1
[M+CH3COO]- 389.06192 197.9
[M+Na-2H]- 351.02274 148.2
[M]+ 330.04752 152.1
[M]- 330.04862 152.1
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