CID 2726895

Ns00016191

Structural Information

Molecular Formula
C8H7ClN4O
SMILES
CN1C=C(C(=N1)C=C(C#N)C(=O)N)Cl
InChI
InChI=1S/C8H7ClN4O/c1-13-4-6(9)7(12-13)2-5(3-10)8(11)14/h2,4H,1H3,(H2,11,14)
InChIKey
OJTSYSZUJDWOAO-UHFFFAOYSA-N
Compound name
3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

210.03084 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.038116 145.7
[M+Na]+ 233.020058 156.2
[M-H]- 209.023564 145.8
[M+NH4]+ 228.064663 161.7
[M+K]+ 248.993998 152.3
[M+H-H2O]+ 193.028100 132.0
[M+HCOO]- 255.029041 159.6
[M+CH3COO]- 269.044691 198.3
[M+Na-2H]- 231.005506 146.6
[M]+ 210.03029142 140.8
[M]- 210.03138858 140.8
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

No patent data available for this compound.