CID 11391384

Ethyl 5-amino-1-(2-fluorobenzyl)-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C13H14FN3O2
SMILES
CCOC(=O)C1=NN(C(=C1)N)CC2=CC=CC=C2F
InChI
InChI=1S/C13H14FN3O2/c1-2-19-13(18)11-7-12(15)17(16-11)8-9-5-3-4-6-10(9)14/h3-7H,2,8,15H2,1H3
InChIKey
DVWGQBBJLJWPKJ-UHFFFAOYSA-N
Compound name
ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

188
Patents

263.107 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.11428 157.9
[M+Na]+ 286.09622 166.7
[M-H]- 262.09972 160.9
[M+NH4]+ 281.14082 173.3
[M+K]+ 302.07016 163.0
[M+H-H2O]+ 246.10426 148.4
[M+HCOO]- 308.10520 179.8
[M+CH3COO]- 322.12085 198.1
[M+Na-2H]- 284.08167 159.5
[M]+ 263.10645 158.3
[M]- 263.10755 158.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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