CID 122240477

1-(but-2-yn-1-yl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C8H8N2O
SMILES
CC#CCN1C=C(C=N1)C=O
InChI
InChI=1S/C8H8N2O/c1-2-3-4-10-6-8(7-11)5-9-10/h5-7H,4H2,1H3
InChIKey
PVCXZZBIVIZKHP-UHFFFAOYSA-N
Compound name
1-but-2-ynylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

148.06366 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.070936 127.6
[M+Na]+ 171.052878 138.6
[M-H]- 147.056384 126.9
[M+NH4]+ 166.097483 145.6
[M+K]+ 187.026818 135.5
[M+H-H2O]+ 131.060920 114.2
[M+HCOO]- 193.061861 145.1
[M+CH3COO]- 207.077511 182.7
[M+Na-2H]- 169.038326 132.3
[M]+ 148.06311142 123.5
[M]- 148.06420858 123.5
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.