CID 19773144

3-iodo-5-(trifluoromethyl)phenol

Structural Information

Molecular Formula
C7H4F3IO
SMILES
C1=C(C=C(C=C1O)I)C(F)(F)F
InChI
InChI=1S/C7H4F3IO/c8-7(9,10)4-1-5(11)3-6(12)2-4/h1-3,12H
InChIKey
IRYVCYRTDUSRLC-UHFFFAOYSA-N
Compound name
3-iodo-5-(trifluoromethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

287.9259 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.93318 138.8
[M+Na]+ 310.91512 141.7
[M-H]- 286.91862 131.2
[M+NH4]+ 305.95972 153.6
[M+K]+ 326.88906 144.6
[M+H-H2O]+ 270.92316 128.2
[M+HCOO]- 332.92410 152.8
[M+CH3COO]- 346.93975 186.5
[M+Na-2H]- 308.90057 132.6
[M]+ 287.92535 131.9
[M]- 287.92645 131.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe