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

29
Patents

165.05383 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06111 131.9
[M+Na]+ 188.04305 141.8
[M-H]- 164.04655 131.2
[M+NH4]+ 183.08765 148.7
[M+K]+ 204.01699 140.0
[M+H-H2O]+ 148.05109 118.0
[M+HCOO]- 210.05203 149.7
[M+CH3COO]- 224.06768 186.8
[M+Na-2H]- 186.02850 136.1
[M]+ 165.05328 127.3
[M]- 165.05438 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