CID 630970

1-iodo-3,5-bis(trifluoromethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

390
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

literature stripe

Patent stripe

patents stripe