CID 47002336

Methyl 1-(4-cyanophenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C14H13N3O4
SMILES
COC(=O)C1=C(C(=O)N(N1)C2=CC=C(C=C2)C#N)CCO
InChI
InChI=1S/C14H13N3O4/c1-21-14(20)12-11(6-7-18)13(19)17(16-12)10-4-2-9(8-15)3-5-10/h2-5,16,18H,6-7H2,1H3
InChIKey
MNEWXBJZNVNHCM-UHFFFAOYSA-N
Compound name
methyl 2-(4-cyanophenyl)-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.0906 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.097876 164.4
[M+Na]+ 310.079818 174.8
[M-H]- 286.083324 165.3
[M+NH4]+ 305.124423 176.1
[M+K]+ 326.053758 170.0
[M+H-H2O]+ 270.087860 149.6
[M+HCOO]- 332.088801 180.3
[M+CH3COO]- 346.104451 206.1
[M+Na-2H]- 308.065266 164.6
[M]+ 287.09005142 160.8
[M]- 287.09114858 160.8
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.