CID 177798507

4-ethynyl-1,3-dimethyl-1h-pyrazole-5-carbaldehyde

Structural Information

Molecular Formula
C8H8N2O
SMILES
CC1=NN(C(=C1C#C)C=O)C
InChI
InChI=1S/C8H8N2O/c1-4-7-6(2)9-10(3)8(7)5-11/h1,5H,2-3H3
InChIKey
HADCUBPIQNNPMJ-UHFFFAOYSA-N
Compound name
4-ethynyl-1,3-dimethylpyrazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

148.06366 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.070936 126.0
[M+Na]+ 171.052878 138.5
[M-H]- 147.056384 126.0
[M+NH4]+ 166.097483 144.5
[M+K]+ 187.026818 135.6
[M+H-H2O]+ 131.060920 113.3
[M+HCOO]- 193.061861 143.5
[M+CH3COO]- 207.077511 185.3
[M+Na-2H]- 169.038326 129.6
[M]+ 148.06311142 122.7
[M]- 148.06420858 122.7
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.