CID 9837602

5-amino-1-methyl-3-trifluoromethyl-1h-pyrazole-4-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C8H10F3N3O2
SMILES
CCOC(=O)C1=C(N(N=C1C(F)(F)F)C)N
InChI
InChI=1S/C8H10F3N3O2/c1-3-16-7(15)4-5(8(9,10)11)13-14(2)6(4)12/h3,12H2,1-2H3
InChIKey
IWQHUGBVQYUXER-UHFFFAOYSA-N
Compound name
ethyl 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

237.07251 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07979 146.6
[M+Na]+ 260.06173 156.8
[M-H]- 236.06523 144.3
[M+NH4]+ 255.10633 163.6
[M+K]+ 276.03567 154.8
[M+H-H2O]+ 220.06977 137.7
[M+HCOO]- 282.07071 164.9
[M+CH3COO]- 296.08636 192.8
[M+Na-2H]- 258.04718 148.2
[M]+ 237.07196 144.6
[M]- 237.07306 144.6
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