CID 81548515

5-(4-iodo-1h-pyrazol-1-yl)-2-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C11H5F3IN3
SMILES
C1=CC(=C(C=C1N2C=C(C=N2)I)C#N)C(F)(F)F
InChI
InChI=1S/C11H5F3IN3/c12-11(13,14)10-2-1-9(3-7(10)4-16)18-6-8(15)5-17-18/h1-3,5-6H
InChIKey
VDZPJHKYNLPQJY-UHFFFAOYSA-N
Compound name
5-(4-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.94803 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.955306 152.4
[M+Na]+ 385.937248 157.8
[M-H]- 361.940754 145.8
[M+NH4]+ 380.981853 162.3
[M+K]+ 401.911188 157.8
[M+H-H2O]+ 345.945290 132.9
[M+HCOO]- 407.946231 163.2
[M+CH3COO]- 421.961881 211.2
[M+Na-2H]- 383.922696 145.3
[M]+ 362.94748142 142.4
[M]- 362.94857858 142.4
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.