CID 2111481

Ethyl 5-amino-1-(3,5-dimethylphenyl)-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C14H17N3O2
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC(=CC(=C2)C)C)N
InChI
InChI=1S/C14H17N3O2/c1-4-19-14(18)12-8-16-17(13(12)15)11-6-9(2)5-10(3)7-11/h5-8H,4,15H2,1-3H3
InChIKey
INMYYVYOHPFACQ-UHFFFAOYSA-N
Compound name
ethyl 5-amino-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

13
Patents

259.13208 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.13936 160.0
[M+Na]+ 282.12130 169.4
[M-H]- 258.12480 164.8
[M+NH4]+ 277.16590 176.1
[M+K]+ 298.09524 166.0
[M+H-H2O]+ 242.12934 151.8
[M+HCOO]- 304.13028 182.7
[M+CH3COO]- 318.14593 199.7
[M+Na-2H]- 280.10675 161.0
[M]+ 259.13153 162.3
[M]- 259.13263 162.3
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