CID 18428363

57121-48-9

Structural Information

Molecular Formula
C5H4N2
SMILES
C#CC1=CN=CN1
InChI
InChI=1S/C5H4N2/c1-2-5-3-6-4-7-5/h1,3-4H,(H,6,7)
InChIKey
BJXDBXQZKWQSBV-UHFFFAOYSA-N
Compound name
5-ethynyl-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

111
Patents

92.037445 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 93.044721 115.2
[M+Na]+ 115.02666 125.8
[M-H]- 91.030169 113.2
[M+NH4]+ 110.07127 134.3
[M+K]+ 131.00060 122.7
[M+H-H2O]+ 75.034705 102.3
[M+HCOO]- 137.03565 131.7
[M+CH3COO]- 151.05130 170.9
[M+Na-2H]- 113.01211 121.5
[M]+ 92.036896 107.5
[M]- 92.037994 107.5
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