CID 85785448

33675-55-7

Structural Information

Molecular Formula
C9H4F3I
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C#CI
InChI
InChI=1S/C9H4F3I/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H
InChIKey
JLHUSBHAVCMWJF-UHFFFAOYSA-N
Compound name
1-(2-iodoethynyl)-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.93097 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.93825 140.4
[M+Na]+ 318.92019 144.9
[M-H]- 294.92369 133.1
[M+NH4]+ 313.96479 153.5
[M+K]+ 334.89413 145.5
[M+H-H2O]+ 278.92823 124.3
[M+HCOO]- 340.92917 150.6
[M+CH3COO]- 354.94482 196.8
[M+Na-2H]- 316.90564 134.7
[M]+ 295.93042 129.2
[M]- 295.93152 129.2
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

No patent data available for this compound.