CID 18349904

1-iodo-2,4-bis(trifluoromethyl)benzene

Structural Information

Molecular Formula
C8H3F6I
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(F)(F)F)I
InChI
InChI=1S/C8H3F6I/c9-7(10,11)4-1-2-6(15)5(3-4)8(12,13)14/h1-3H
InChIKey
NSSWBKOKJVZIEX-UHFFFAOYSA-N
Compound name
1-iodo-2,4-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

339.91837 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.925646 144.9
[M+Na]+ 362.907588 148.5
[M-H]- 338.911094 135.1
[M+NH4]+ 357.952193 158.3
[M+K]+ 378.881528 150.7
[M+H-H2O]+ 322.915630 131.9
[M+HCOO]- 384.916571 155.3
[M+CH3COO]- 398.932221 198.0
[M+Na-2H]- 360.893036 138.0
[M]+ 339.91782142 134.6
[M]- 339.91891858 134.6
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