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

14
Patents

106.0531 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.06038 118.8
[M+Na]+ 129.04232 129.8
[M-H]- 105.04582 117.0
[M+NH4]+ 124.08692 137.7
[M+K]+ 145.01626 126.6
[M+H-H2O]+ 89.050360 106.0
[M+HCOO]- 151.05130 135.0
[M+CH3COO]- 165.06695 174.5
[M+Na-2H]- 127.02777 124.0
[M]+ 106.05255 111.7
[M]- 106.05365 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