CID 24209072

Dimethyl 1-(2-cyanoethyl)-1h-pyrazole-3,4-dicarboxylate

Structural Information

Molecular Formula
C10H11N3O4
SMILES
COC(=O)C1=CN(N=C1C(=O)OC)CCC#N
InChI
InChI=1S/C10H11N3O4/c1-16-9(14)7-6-13(5-3-4-11)12-8(7)10(15)17-2/h6H,3,5H2,1-2H3
InChIKey
UGVYSMXOBXJBPG-UHFFFAOYSA-N
Compound name
dimethyl 1-(2-cyanoethyl)pyrazole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.07495 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.082226 146.7
[M+Na]+ 260.064168 156.3
[M-H]- 236.067674 147.3
[M+NH4]+ 255.108773 161.6
[M+K]+ 276.038108 155.7
[M+H-H2O]+ 220.072210 132.3
[M+HCOO]- 282.073151 164.7
[M+CH3COO]- 296.088801 201.4
[M+Na-2H]- 258.049616 148.5
[M]+ 237.07440142 146.4
[M]- 237.07549858 146.4
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

No patent data available for this compound.