CID 656966

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

Structural Information

Molecular Formula
C14H17N3O2
SMILES
CCOC(=O)C1=C(N(N=C1C)C2=CC=C(C=C2)N)C
InChI
InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3
InChIKey
FIEYZIRYXYDMSK-UHFFFAOYSA-N
Compound name
ethyl 1-(4-aminophenyl)-3,5-dimethylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

259.13208 Da
Monoisotopic Mass

2.2
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