CID 138576

5744-40-1

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CCOC(=O)C1=CC(=NN1C)C
InChI
InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5-6(2)9-10(7)3/h5H,4H2,1-3H3
InChIKey
ZYSGPOXVDOROJU-UHFFFAOYSA-N
Compound name
ethyl 2,5-dimethylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

310
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 134.5
[M+Na]+ 191.079088 144.2
[M-H]- 167.082594 136.1
[M+NH4]+ 186.123693 154.7
[M+K]+ 207.053028 143.6
[M+H-H2O]+ 151.087130 128.0
[M+HCOO]- 213.088071 157.2
[M+CH3COO]- 227.103721 179.4
[M+Na-2H]- 189.064536 138.3
[M]+ 168.08932142 138.1
[M]- 168.09041858 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