CID 85868785

1-(iodoethynyl)-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9H4F3I
SMILES
C1=CC(=CC=C1C#CI)C(F)(F)F
InChI
InChI=1S/C9H4F3I/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H
InChIKey
SZQWWCBJZQPYNQ-UHFFFAOYSA-N
Compound name
1-(2-iodoethynyl)-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

literature stripe

Patent stripe

patents stripe