CID 46318307

1-(difluoromethyl)-4-iodo-3-methyl-1h-pyrazole

Structural Information

Molecular Formula
C5H5F2IN2
SMILES
CC1=NN(C=C1I)C(F)F
InChI
InChI=1S/C5H5F2IN2/c1-3-4(8)2-10(9-3)5(6)7/h2,5H,1H3
InChIKey
QHPZQRNOUVTKIE-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)-4-iodo-3-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

257.94656 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.95384 126.9
[M+Na]+ 280.93578 130.3
[M-H]- 256.93928 119.3
[M+NH4]+ 275.98038 142.7
[M+K]+ 296.90972 134.6
[M+H-H2O]+ 240.94382 115.6
[M+HCOO]- 302.94476 142.8
[M+CH3COO]- 316.96041 185.0
[M+Na-2H]- 278.92123 119.4
[M]+ 257.94601 122.8
[M]- 257.94711 122.8
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