CID 14268523

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
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

literature stripe

Patent stripe

patents stripe