CID 50742097

1,1,1,3,3,3-hexafluoro-2-(4-iodophenyl)propan-2-ol

Structural Information

Molecular Formula
C9H5F6IO
SMILES
C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)O)I
InChI
InChI=1S/C9H5F6IO/c10-8(11,12)7(17,9(13,14)15)5-1-3-6(16)4-2-5/h1-4,17H
InChIKey
NWOVMGAMYWGHLP-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexafluoro-2-(4-iodophenyl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

369.92892 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.93620 156.9
[M+Na]+ 392.91814 159.2
[M-H]- 368.92164 145.6
[M+NH4]+ 387.96274 168.2
[M+K]+ 408.89208 161.2
[M+H-H2O]+ 352.92618 144.1
[M+HCOO]- 414.92712 164.2
[M+CH3COO]- 428.94277 199.7
[M+Na-2H]- 390.90359 150.3
[M]+ 369.92837 145.5
[M]- 369.92947 145.5
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