CID 12383778

5-ethynyl-1-methyl-1h-pyrazole

Structural Information

Molecular Formula
C6H6N2
SMILES
CN1C(=CC=N1)C#C
InChI
InChI=1S/C6H6N2/c1-3-6-4-5-7-8(6)2/h1,4-5H,2H3
InChIKey
GRYDLSPDPNGPBB-UHFFFAOYSA-N
Compound name
5-ethynyl-1-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

106.0531 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.060376 116.8
[M+Na]+ 129.042318 128.3
[M-H]- 105.045824 116.3
[M+NH4]+ 124.086923 136.4
[M+K]+ 145.016258 125.8
[M+H-H2O]+ 89.050360 103.8
[M+HCOO]- 151.051301 134.5
[M+CH3COO]- 165.066951 177.0
[M+Na-2H]- 127.027766 122.6
[M]+ 106.05255142 111.5
[M]- 106.05364858 111.5
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

patents stripe