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]+ 238.08223 146.7
[M+Na]+ 260.06417 156.3
[M-H]- 236.06767 147.3
[M+NH4]+ 255.10877 161.6
[M+K]+ 276.03811 155.7
[M+H-H2O]+ 220.07221 132.3
[M+HCOO]- 282.07315 164.7
[M+CH3COO]- 296.08880 201.4
[M+Na-2H]- 258.04962 148.5
[M]+ 237.07440 146.4
[M]- 237.07550 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.