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]+ 272.969476 131.8
[M+Na]+ 294.951418 134.9
[M-H]- 270.954924 124.1
[M+NH4]+ 289.996023 147.1
[M+K]+ 310.925358 138.9
[M+H-H2O]+ 254.959460 120.4
[M+HCOO]- 316.960401 147.4
[M+CH3COO]- 330.976051 187.9
[M+Na-2H]- 292.936866 123.8
[M]+ 271.96165142 128.1
[M]- 271.96274858 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