CID 60136681

1-(2,2-difluoroethyl)-4-iodo-3-methyl-1h-pyrazole

Structural Information

Molecular Formula
C6H7F2IN2
SMILES
CC1=NN(C=C1I)CC(F)F
InChI
InChI=1S/C6H7F2IN2/c1-4-5(9)2-11(10-4)3-6(7)8/h2,6H,3H2,1H3
InChIKey
HSBLRXBIPNCFGK-UHFFFAOYSA-N
Compound name
1-(2,2-difluoroethyl)-4-iodo-3-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

271.9622 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.96948 131.8
[M+Na]+ 294.95142 134.9
[M-H]- 270.95492 124.1
[M+NH4]+ 289.99602 147.1
[M+K]+ 310.92536 138.9
[M+H-H2O]+ 254.95946 120.4
[M+HCOO]- 316.96040 147.4
[M+CH3COO]- 330.97605 187.9
[M+Na-2H]- 292.93687 123.8
[M]+ 271.96165 128.1
[M]- 271.96275 128.1
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