CID 89724935

4-ethynyl-5-methyl-1h-pyrazole

Structural Information

Molecular Formula
C6H6N2
SMILES
CC1=C(C=NN1)C#C
InChI
InChI=1S/C6H6N2/c1-3-6-4-7-8-5(6)2/h1,4H,2H3,(H,7,8)
InChIKey
UNPMLONHWCNDEB-UHFFFAOYSA-N
Compound name
4-ethynyl-5-methyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

106.0531 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.060376 118.8
[M+Na]+ 129.042318 129.8
[M-H]- 105.045824 117.0
[M+NH4]+ 124.086923 137.7
[M+K]+ 145.016258 126.6
[M+H-H2O]+ 89.050360 106.0
[M+HCOO]- 151.051301 135.0
[M+CH3COO]- 165.066951 174.5
[M+Na-2H]- 127.027766 124.0
[M]+ 106.05255142 111.7
[M]- 106.05364858 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

No literature data available for this compound.

Patent stripe

patents stripe