CID 2746532

Ethyl 1-(4-chlorobenzyl)-3-methyl-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C14H15ClN2O2
SMILES
CCOC(=O)C1=CC(=NN1CC2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C14H15ClN2O2/c1-3-19-14(18)13-8-10(2)16-17(13)9-11-4-6-12(15)7-5-11/h4-8H,3,9H2,1-2H3
InChIKey
ADUCAFRYXBKUHL-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

19
Patents

278.0822 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.089476 161.8
[M+Na]+ 301.071418 171.8
[M-H]- 277.074924 166.3
[M+NH4]+ 296.116023 178.2
[M+K]+ 317.045358 167.0
[M+H-H2O]+ 261.079460 153.9
[M+HCOO]- 323.080401 179.3
[M+CH3COO]- 337.096051 197.8
[M+Na-2H]- 299.056866 163.4
[M]+ 278.08165142 167.3
[M]- 278.08274858 167.3
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

patents stripe