CID 197762

4-iodothymol

Structural Information

Molecular Formula

C₁₀H₁₃IO

SMILES

CC1=CC(=C(C=C1I)C(C)C)O

InChI

InChI=1S/C10H13IO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3

InChIKey

OUYBTFOUTJAWPZ-UHFFFAOYSA-N

Compound name

4-iodo-5-methyl-2-propan-2-ylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 377
Patents: 276.0011 Da
Monoisotopic Mass: 3.7
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]+	277.00838	144.7
[M+Na]+	298.99032	146.3
[M-H]-	274.99382	140.7
[M+NH4]+	294.03492	160.3
[M+K]+	314.96426	150.0
[M+H-H2O]+	258.99836	136.1
[M+HCOO]-	320.99930	161.3
[M+CH3COO]-	335.01495	189.4
[M+Na-2H]-	296.97577	136.0
[M]+	276.00055	142.5
[M]-	276.00165	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe