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 147.2
[M+Na]+ 349.92602 152.4
[M-H]- 325.92952 141.5
[M+NH4]+ 344.97062 159.8
[M+K]+ 365.89996 154.7
[M+H-H2O]+ 309.93406 130.6
[M+HCOO]- 371.93500 159.5
[M+CH3COO]- 385.95065 207.2
[M+Na-2H]- 347.91147 140.7
[M]+ 326.93625 138.7
[M]- 326.93735 138.7
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.