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]+ 363.95531 152.4
[M+Na]+ 385.93725 157.8
[M-H]- 361.94075 145.8
[M+NH4]+ 380.98185 162.3
[M+K]+ 401.91119 157.8
[M+H-H2O]+ 345.94529 132.9
[M+HCOO]- 407.94623 163.2
[M+CH3COO]- 421.96188 211.2
[M+Na-2H]- 383.92270 145.3
[M]+ 362.94748 142.4
[M]- 362.94858 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.