CID 589142

229015-76-3

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CCOC(=O)C1=CC(=NN1)C2=CC=C(C=C2)OC
InChI
InChI=1S/C13H14N2O3/c1-3-18-13(16)12-8-11(14-15-12)9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3,(H,14,15)
InChIKey
SDGZPPOLTPVBLP-UHFFFAOYSA-N
Compound name
ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

246.10045 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.107726 154.4
[M+Na]+ 269.089668 162.6
[M-H]- 245.093174 157.6
[M+NH4]+ 264.134273 170.2
[M+K]+ 285.063608 159.6
[M+H-H2O]+ 229.097710 146.2
[M+HCOO]- 291.098651 175.7
[M+CH3COO]- 305.114301 189.5
[M+Na-2H]- 267.075116 157.4
[M]+ 246.09990142 156.7
[M]- 246.10099858 156.7
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

patents stripe