CID 4360500

Benzyl 5-amino-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C11H11N3O2
SMILES
C1=CC=C(C=C1)COC(=O)C2=C(NN=C2)N
InChI
InChI=1S/C11H11N3O2/c12-10-9(6-13-14-10)11(15)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,12,13,14)
InChIKey
QBEUXDWEKIOSIL-UHFFFAOYSA-N
Compound name
benzyl 5-amino-1H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

635
Patents

217.08513 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.092406 146.3
[M+Na]+ 240.074348 153.7
[M-H]- 216.077854 148.9
[M+NH4]+ 235.118953 162.3
[M+K]+ 256.048288 150.1
[M+H-H2O]+ 200.082390 138.0
[M+HCOO]- 262.083331 168.4
[M+CH3COO]- 276.098981 184.6
[M+Na-2H]- 238.059796 150.6
[M]+ 217.08458142 144.4
[M]- 217.08567858 144.4
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