CID 3333106

5-ethynyl-1-methyl-1h-imidazole

Structural Information

Molecular Formula
C6H6N2
SMILES
CN1C=NC=C1C#C
InChI
InChI=1S/C6H6N2/c1-3-6-4-7-5-8(6)2/h1,4-5H,2H3
InChIKey
JFOSWQQRTHDTGG-UHFFFAOYSA-N
Compound name
5-ethynyl-1-methylimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

477
Patents

106.0531 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.06038 120.0
[M+Na]+ 129.04232 132.3
[M+NH4]+ 124.08692 125.0
[M+K]+ 145.01626 125.0
[M-H]- 105.04582 112.8
[M+Na-2H]- 127.02777 123.6
[M]+ 106.05255 118.8
[M]- 106.05365 118.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe