CID 89053258

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
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

No literature data available for this compound.

Patent stripe

patents stripe