CID 13303391

3-pyrazolecarboxylic acid, 4-amino-5-(p-tolyl)-, 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]+ 246.123696 155.9
[M+Na]+ 268.105638 164.3
[M-H]- 244.109144 159.1
[M+NH4]+ 263.150243 171.5
[M+K]+ 284.079578 160.3
[M+H-H2O]+ 228.113680 147.8
[M+HCOO]- 290.114621 177.4
[M+CH3COO]- 304.130271 193.0
[M+Na-2H]- 266.091086 157.7
[M]+ 245.11587142 155.6
[M]- 245.11696858 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.