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]+ 149.07094 127.6
[M+Na]+ 171.05288 138.6
[M-H]- 147.05638 126.9
[M+NH4]+ 166.09748 145.6
[M+K]+ 187.02682 135.5
[M+H-H2O]+ 131.06092 114.2
[M+HCOO]- 193.06186 145.1
[M+CH3COO]- 207.07751 182.7
[M+Na-2H]- 169.03833 132.3
[M]+ 148.06311 123.5
[M]- 148.06421 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.