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

14
Patents

120.06875 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.076026 120.8
[M+Na]+ 143.057968 131.9
[M-H]- 119.061474 120.2
[M+NH4]+ 138.102573 139.9
[M+K]+ 159.031908 129.2
[M+H-H2O]+ 103.066010 107.6
[M+HCOO]- 165.066951 138.2
[M+CH3COO]- 179.082601 179.7
[M+Na-2H]- 141.043416 126.1
[M]+ 120.06820142 115.8
[M]- 120.06929858 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