CID 107344387

2416229-82-6

Structural Information

Molecular Formula
C7H8F3N3O2
SMILES
COC(=O)C1=NN(C=C1N)CC(F)(F)F
InChI
InChI=1S/C7H8F3N3O2/c1-15-6(14)5-4(11)2-13(12-5)3-7(8,9)10/h2H,3,11H2,1H3
InChIKey
FICNYKRQUPDDOX-UHFFFAOYSA-N
Compound name
methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.05685 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.06413 142.0
[M+Na]+ 246.04607 151.7
[M-H]- 222.04957 139.5
[M+NH4]+ 241.09067 159.2
[M+K]+ 262.02001 150.0
[M+H-H2O]+ 206.05411 132.9
[M+HCOO]- 268.05505 160.7
[M+CH3COO]- 282.07070 188.5
[M+Na-2H]- 244.03152 144.8
[M]+ 223.05630 139.2
[M]- 223.05740 139.2
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.