CID 57516620

4-iodo-1-(2,2,2-trifluoroethyl)-1h-pyrazole

Structural Information

Molecular Formula
C5H4F3IN2
SMILES
C1=C(C=NN1CC(F)(F)F)I
InChI
InChI=1S/C5H4F3IN2/c6-5(7,8)3-11-2-4(9)1-10-11/h1-2H,3H2
InChIKey
QCNHJCWDGGAXGH-UHFFFAOYSA-N
Compound name
4-iodo-1-(2,2,2-trifluoroethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

275.93713 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.94441 131.1
[M+Na]+ 298.92635 134.4
[M-H]- 274.92985 122.1
[M+NH4]+ 293.97095 146.1
[M+K]+ 314.90029 138.3
[M+H-H2O]+ 258.93439 119.2
[M+HCOO]- 320.93533 145.5
[M+CH3COO]- 334.95098 185.5
[M+Na-2H]- 296.91180 125.4
[M]+ 275.93658 125.5
[M]- 275.93768 125.5
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