CID 656965

1-(4-methoxyphenyl)-3,5-dimethyl-1h-pyrazole-4-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C15H18N2O3
SMILES
CCOC(=O)C1=C(N(N=C1C)C2=CC=C(C=C2)OC)C
InChI
InChI=1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3
InChIKey
ZDSXCFSUGVAQSB-UHFFFAOYSA-N
Compound name
ethyl 1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

274.13174 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.139016 162.4
[M+Na]+ 297.120958 172.0
[M-H]- 273.124464 167.4
[M+NH4]+ 292.165563 178.3
[M+K]+ 313.094898 169.4
[M+H-H2O]+ 257.129000 154.2
[M+HCOO]- 319.129941 184.4
[M+CH3COO]- 333.145591 200.4
[M+Na-2H]- 295.106406 163.4
[M]+ 274.13119142 168.1
[M]- 274.13228858 168.1
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