CID 86208055

5-iodo-1-methyl-3-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C5H4F3IN2
SMILES
CN1C(=CC(=N1)C(F)(F)F)I
InChI
InChI=1S/C5H4F3IN2/c1-11-4(9)2-3(10-11)5(6,7)8/h2H,1H3
InChIKey
SCJIXDIGFNQGEH-UHFFFAOYSA-N
Compound name
5-iodo-1-methyl-3-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

275.93713 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.94441 130.1
[M+Na]+ 298.92635 134.3
[M-H]- 274.92985 121.6
[M+NH4]+ 293.97095 145.4
[M+K]+ 314.90029 138.2
[M+H-H2O]+ 258.93439 118.6
[M+HCOO]- 320.93533 144.5
[M+CH3COO]- 334.95098 186.6
[M+Na-2H]- 296.91180 123.8
[M]+ 275.93658 124.9
[M]- 275.93768 124.9
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