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

21
Patents

339.91837 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.92565 144.9
[M+Na]+ 362.90759 148.5
[M-H]- 338.91109 135.1
[M+NH4]+ 357.95219 158.3
[M+K]+ 378.88153 150.7
[M+H-H2O]+ 322.91563 131.9
[M+HCOO]- 384.91657 155.3
[M+CH3COO]- 398.93222 198.0
[M+Na-2H]- 360.89304 138.0
[M]+ 339.91782 134.6
[M]- 339.91892 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