CID 12298388

4-ethynyl-1,3-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C7H8N2
SMILES
CC1=NN(C=C1C#C)C
InChI
InChI=1S/C7H8N2/c1-4-7-5-9(3)8-6(7)2/h1,5H,2-3H3
InChIKey
DEQRCEZDXARLDX-UHFFFAOYSA-N
Compound name
4-ethynyl-1,3-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

120.06875 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.07603 120.2
[M+Na]+ 143.05797 132.1
[M-H]- 119.06147 120.0
[M+NH4]+ 138.10257 139.6
[M+K]+ 159.03191 129.5
[M+H-H2O]+ 103.06601 107.4
[M+HCOO]- 165.06695 137.6
[M+CH3COO]- 179.08260 180.7
[M+Na-2H]- 141.04342 124.9
[M]+ 120.06820 115.6
[M]- 120.06930 115.6
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