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

49
Patents

106.0531 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.06038 116.8
[M+Na]+ 129.04232 128.3
[M-H]- 105.04582 116.3
[M+NH4]+ 124.08692 136.4
[M+K]+ 145.01626 125.8
[M+H-H2O]+ 89.050360 103.8
[M+HCOO]- 151.05130 134.5
[M+CH3COO]- 165.06695 177.0
[M+Na-2H]- 127.02777 122.6
[M]+ 106.05255 111.5
[M]- 106.05365 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