CID 10171590

4-tert-butyl-2-iodophenol

Structural Information

Molecular Formula
C10H13IO
SMILES
CC(C)(C)C1=CC(=C(C=C1)O)I
InChI
InChI=1S/C10H13IO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3
InChIKey
DTNQNHHVSJPDSG-UHFFFAOYSA-N
Compound name
4-tert-butyl-2-iodophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

276.0011 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.00838 146.8
[M+Na]+ 298.99032 148.3
[M-H]- 274.99382 142.7
[M+NH4]+ 294.03492 162.4
[M+K]+ 314.96426 151.9
[M+H-H2O]+ 258.99836 138.6
[M+HCOO]- 320.99930 162.9
[M+CH3COO]- 335.01495 187.2
[M+Na-2H]- 296.97577 140.5
[M]+ 276.00055 144.3
[M]- 276.00165 144.3
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