CID 67868

1-iodo-3-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C7H4F3I
SMILES
C1=CC(=CC(=C1)I)C(F)(F)F
InChI
InChI=1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H
InChIKey
IGISPMBUGPHLBY-UHFFFAOYSA-N
Compound name
1-iodo-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1620
Patents

271.93097 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.93825 133.7
[M+Na]+ 294.92019 136.2
[M-H]- 270.92369 127.1
[M+NH4]+ 289.96479 149.6
[M+K]+ 310.89413 139.5
[M+H-H2O]+ 254.92823 122.9
[M+HCOO]- 316.92917 149.0
[M+CH3COO]- 330.94482 186.1
[M+Na-2H]- 292.90564 128.7
[M]+ 271.93042 126.9
[M]- 271.93152 126.9
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