CID 99982853

4-iodo-1-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C4H2F3IN2
SMILES
C1=C(C=NN1C(F)(F)F)I
InChI
InChI=1S/C4H2F3IN2/c5-4(6,7)10-2-3(8)1-9-10/h1-2H
InChIKey
FQPUAMNCEFIKNM-UHFFFAOYSA-N
Compound name
4-iodo-1-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

261.92148 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.928756 126.2
[M+Na]+ 284.910698 129.9
[M-H]- 260.914204 117.4
[M+NH4]+ 279.955303 141.7
[M+K]+ 300.884638 134.0
[M+H-H2O]+ 244.918740 114.4
[M+HCOO]- 306.919681 140.8
[M+CH3COO]- 320.935331 182.7
[M+Na-2H]- 282.896146 121.0
[M]+ 261.92093142 120.3
[M]- 261.92202858 120.3
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