CID 89053312

3-ethynyl-4-methyl-1h-pyrazole

Structural Information

Molecular Formula
C6H6N2
SMILES
CC1=C(NN=C1)C#C
InChI
InChI=1S/C6H6N2/c1-3-6-5(2)4-7-8-6/h1,4H,2H3,(H,7,8)
InChIKey
GCQAVSDYNMKHBL-UHFFFAOYSA-N
Compound name
5-ethynyl-4-methyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

106.0531 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.06038 118.8
[M+Na]+ 129.04232 129.8
[M-H]- 105.04582 117.0
[M+NH4]+ 124.08692 137.7
[M+K]+ 145.01626 126.6
[M+H-H2O]+ 89.050360 106.0
[M+HCOO]- 151.05130 135.0
[M+CH3COO]- 165.06695 174.5
[M+Na-2H]- 127.02777 124.0
[M]+ 106.05255 111.7
[M]- 106.05365 111.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe