CID 22042601

1-ethyl-4-ethynyl-1h-pyrazole

Structural Information

Molecular Formula
C7H8N2
SMILES
CCN1C=C(C=N1)C#C
InChI
InChI=1S/C7H8N2/c1-3-7-5-8-9(4-2)6-7/h1,5-6H,4H2,2H3
InChIKey
GRNLVMIFGKUZFL-UHFFFAOYSA-N
Compound name
1-ethyl-4-ethynylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

120.06875 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.07603 120.8
[M+Na]+ 143.05797 131.9
[M-H]- 119.06147 120.2
[M+NH4]+ 138.10257 139.9
[M+K]+ 159.03191 129.2
[M+H-H2O]+ 103.06601 107.6
[M+HCOO]- 165.06695 138.2
[M+CH3COO]- 179.08260 179.7
[M+Na-2H]- 141.04342 126.1
[M]+ 120.06820 115.8
[M]- 120.06930 115.8
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