CID 215436

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

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CCOC(=O)C1=C(NN=C1C)C
InChI
InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)
InChIKey
BCKARVLFIJPHQU-UHFFFAOYSA-N
Compound name
ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

211
Patents

168.08987 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.097146 135.6
[M+Na]+ 191.079088 144.8
[M-H]- 167.082594 135.8
[M+NH4]+ 186.123693 155.1
[M+K]+ 207.053028 143.2
[M+H-H2O]+ 151.087130 129.2
[M+HCOO]- 213.088071 156.8
[M+CH3COO]- 227.103721 176.7
[M+Na-2H]- 189.064536 138.8
[M]+ 168.08932142 137.2
[M]- 168.09041858 137.2
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