CID 16218337

4-iodo-2-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H3F3IN
SMILES
C1=CC(=C(C=C1I)C(F)(F)F)C#N
InChI
InChI=1S/C8H3F3IN/c9-8(10,11)7-3-6(12)2-1-5(7)4-13/h1-3H
InChIKey
RBRTXKYFMXVIER-UHFFFAOYSA-N
Compound name
4-iodo-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

296.92624 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.93352 140.3
[M+Na]+ 319.91546 145.3
[M-H]- 295.91896 134.4
[M+NH4]+ 314.96006 153.8
[M+K]+ 335.88940 147.1
[M+H-H2O]+ 279.92350 123.9
[M+HCOO]- 341.92444 152.7
[M+CH3COO]- 355.94009 202.0
[M+Na-2H]- 317.90091 134.9
[M]+ 296.92569 130.0
[M]- 296.92679 130.0
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