CID 138577

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

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CCOC(=O)C1=NN(C(=C1)C)C
InChI
InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5-6(2)10(3)9-7/h5H,4H2,1-3H3
InChIKey
OJPXVXXMBWKEAT-UHFFFAOYSA-N
Compound name
ethyl 1,5-dimethylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

208
Patents

168.08987 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 134.5
[M+Na]+ 191.07909 144.2
[M-H]- 167.08259 136.1
[M+NH4]+ 186.12369 154.7
[M+K]+ 207.05303 143.6
[M+H-H2O]+ 151.08713 128.0
[M+HCOO]- 213.08807 157.2
[M+CH3COO]- 227.10372 179.4
[M+Na-2H]- 189.06454 138.3
[M]+ 168.08932 138.1
[M]- 168.09042 138.1
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