CID 122240485

1-(but-2-yn-1-yl)-1h-pyrazol-4-ol

Structural Information

Molecular Formula
C7H8N2O
SMILES
CC#CCN1C=C(C=N1)O
InChI
InChI=1S/C7H8N2O/c1-2-3-4-9-6-7(10)5-8-9/h5-6,10H,4H2,1H3
InChIKey
UWWAPHQVNKSPAM-UHFFFAOYSA-N
Compound name
1-but-2-ynylpyrazol-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

136.06366 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.07094 125.4
[M+Na]+ 159.05288 136.1
[M-H]- 135.05638 123.5
[M+NH4]+ 154.09748 143.3
[M+K]+ 175.02682 133.0
[M+H-H2O]+ 119.06092 112.3
[M+HCOO]- 181.06186 141.6
[M+CH3COO]- 195.07751 178.4
[M+Na-2H]- 157.03833 130.1
[M]+ 136.06311 119.9
[M]- 136.06421 119.9
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.