CID 68841077

3-fluoro-5-(4-iodo-1h-pyrazol-1-yl)benzonitrile

Structural Information

Molecular Formula
C10H5FIN3
SMILES
C1=C(C=C(C=C1N2C=C(C=N2)I)F)C#N
InChI
InChI=1S/C10H5FIN3/c11-8-1-7(4-13)2-10(3-8)15-6-9(12)5-14-15/h1-3,5-6H
InChIKey
PHLZBLAYCJPOKA-UHFFFAOYSA-N
Compound name
3-fluoro-5-(4-iodopyrazol-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

312.95123 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.958506 143.1
[M+Na]+ 335.940448 148.7
[M-H]- 311.943954 138.7
[M+NH4]+ 330.985053 154.8
[M+K]+ 351.914388 149.0
[M+H-H2O]+ 295.948490 124.9
[M+HCOO]- 357.949431 157.4
[M+CH3COO]- 371.965081 151.0
[M+Na-2H]- 333.925896 136.9
[M]+ 312.95068142 135.4
[M]- 312.95177858 135.4
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

patents stripe