CID 75412022

5-iodo-2-methoxy-3-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C9H5F3INO
SMILES
COC1=C(C=C(C=C1C(F)(F)F)I)C#N
InChI
InChI=1S/C9H5F3INO/c1-15-8-5(4-14)2-6(13)3-7(8)9(10,11)12/h2-3H,1H3
InChIKey
METMOUVZRLQWPY-UHFFFAOYSA-N
Compound name
5-iodo-2-methoxy-3-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.9368 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.94408 158.9
[M+Na]+ 349.92602 163.0
[M+NH4]+ 344.97062 158.3
[M+K]+ 365.89996 156.9
[M-H]- 325.92952 145.0
[M+Na-2H]- 347.91147 150.5
[M]+ 326.93625 153.9
[M]- 326.93735 153.9
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.