CID 165862108

2-amino-1-[3-(difluoromethyl)-1-methyl-1h-pyrazol-4-yl]ethan-1-onehydrochloride

Structural Information

Molecular Formula
C7H9F2N3O
SMILES
CN1C=C(C(=N1)C(F)F)C(=O)CN
InChI
InChI=1S/C7H9F2N3O/c1-12-3-4(5(13)2-10)6(11-12)7(8)9/h3,7H,2,10H2,1H3
InChIKey
IWJQKVMHPCXOHF-UHFFFAOYSA-N
Compound name
2-amino-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.07137 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.07865 136.5
[M+Na]+ 212.06059 145.4
[M-H]- 188.06409 135.0
[M+NH4]+ 207.10519 154.9
[M+K]+ 228.03453 143.6
[M+H-H2O]+ 172.06863 127.7
[M+HCOO]- 234.06957 156.5
[M+CH3COO]- 248.08522 185.5
[M+Na-2H]- 210.04604 137.7
[M]+ 189.07082 133.5
[M]- 189.07192 133.5
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

No patent data available for this compound.