CID 138046230

2248256-98-4

Structural Information

Molecular Formula
C9H12F3N3O2
SMILES
COC(=O)C(CCC1=C(NN=C1)C(F)(F)F)N
InChI
InChI=1S/C9H12F3N3O2/c1-17-8(16)6(13)3-2-5-4-14-15-7(5)9(10,11)12/h4,6H,2-3,13H2,1H3,(H,14,15)
InChIKey
QUYALJQDLJIPTN-UHFFFAOYSA-N
Compound name
methyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.08817 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.09545 151.7
[M+Na]+ 274.07739 158.9
[M-H]- 250.08089 147.2
[M+NH4]+ 269.12199 166.7
[M+K]+ 290.05133 156.4
[M+H-H2O]+ 234.08543 142.3
[M+HCOO]- 296.08637 167.2
[M+CH3COO]- 310.10202 191.7
[M+Na-2H]- 272.06284 152.5
[M]+ 251.08762 146.8
[M]- 251.08872 146.8
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.