CID 1479416

Ethyl 4-cyano-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C7H7N3O2
SMILES
CCOC(=O)C1=C(C=NN1)C#N
InChI
InChI=1S/C7H7N3O2/c1-2-12-7(11)6-5(3-8)4-9-10-6/h4H,2H2,1H3,(H,9,10)
InChIKey
COJOZBXPRZQJLK-UHFFFAOYSA-N
Compound name
ethyl 4-cyano-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

165.05383 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.061106 131.9
[M+Na]+ 188.043048 141.8
[M-H]- 164.046554 131.2
[M+NH4]+ 183.087653 148.7
[M+K]+ 204.016988 140.0
[M+H-H2O]+ 148.051090 118.0
[M+HCOO]- 210.052031 149.7
[M+CH3COO]- 224.067681 186.8
[M+Na-2H]- 186.028496 136.1
[M]+ 165.05328142 127.3
[M]- 165.05437858 127.3
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

patents stripe