CID 13303383

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

Structural Information

Molecular Formula
C13H15N3O3
SMILES
CCOC(=O)C1=C(C(=NN1)C2=CC=C(C=C2)OC)N
InChI
InChI=1S/C13H15N3O3/c1-3-19-13(17)12-10(14)11(15-16-12)8-4-6-9(18-2)7-5-8/h4-7H,3,14H2,1-2H3,(H,15,16)
InChIKey
NNWJZAJQSKWKRC-UHFFFAOYSA-N
Compound name
ethyl 4-amino-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

261.11133 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.11861 158.6
[M+Na]+ 284.10055 166.7
[M-H]- 260.10405 161.7
[M+NH4]+ 279.14515 173.3
[M+K]+ 300.07449 163.3
[M+H-H2O]+ 244.10859 150.2
[M+HCOO]- 306.10953 180.2
[M+CH3COO]- 320.12518 195.2
[M+Na-2H]- 282.08600 160.4
[M]+ 261.11078 159.6
[M]- 261.11188 159.6
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