CID 13446792

Ethyl 3-anilino-1,5-dimethyl-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C14H17N3O2
SMILES
CCOC(=O)C1=C(N(N=C1NC2=CC=CC=C2)C)C
InChI
InChI=1S/C14H17N3O2/c1-4-19-14(18)12-10(2)17(3)16-13(12)15-11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H,15,16)
InChIKey
BXQGGGAPMZWLAO-UHFFFAOYSA-N
Compound name
ethyl 3-anilino-1,5-dimethylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.13208 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.13936 159.5
[M+Na]+ 282.12130 167.9
[M-H]- 258.12480 164.3
[M+NH4]+ 277.16590 175.5
[M+K]+ 298.09524 164.8
[M+H-H2O]+ 242.12934 150.9
[M+HCOO]- 304.13028 182.8
[M+CH3COO]- 318.14593 199.0
[M+Na-2H]- 280.10675 162.2
[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

No literature data available for this compound.

Patent stripe

patents stripe