CID 13303391

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

Structural Information

Molecular Formula
C13H15N3O2
SMILES
CCOC(=O)C1=C(C(=NN1)C2=CC=C(C=C2)C)N
InChI
InChI=1S/C13H15N3O2/c1-3-18-13(17)12-10(14)11(15-16-12)9-6-4-8(2)5-7-9/h4-7H,3,14H2,1-2H3,(H,15,16)
InChIKey
KHYHRVNNBSDCBX-UHFFFAOYSA-N
Compound name
ethyl 4-amino-3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.11642 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.12370 155.9
[M+Na]+ 268.10564 164.3
[M-H]- 244.10914 159.1
[M+NH4]+ 263.15024 171.5
[M+K]+ 284.07958 160.3
[M+H-H2O]+ 228.11368 147.8
[M+HCOO]- 290.11462 177.4
[M+CH3COO]- 304.13027 193.0
[M+Na-2H]- 266.09109 157.7
[M]+ 245.11587 155.6
[M]- 245.11697 155.6
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

No patent data available for this compound.