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

3
Annotation Hits: 0
References: 31
Patents: 330.04807 Da
Monoisotopic Mass: 5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	331.055346	158.5
[M+Na]+	353.037288	158.0
[M-H]-	329.040794	156.4
[M+NH4]+	348.081893	171.7
[M+K]+	369.011228	160.2
[M+H-H2O]+	313.045330	148.6
[M+HCOO]-	375.046271	172.1
[M+CH3COO]-	389.061921	197.9
[M+Na-2H]-	351.022736	148.2
[M]+	330.04752142	152.1
[M]-	330.04861858	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe