CID 72506564

2-ethynyl-1,3-oxazole

Structural Information

Molecular Formula
C5H3NO
SMILES
C#CC1=NC=CO1
InChI
InChI=1S/C5H3NO/c1-2-5-6-3-4-7-5/h1,3-4H
InChIKey
MDHZULUDMSSOSC-UHFFFAOYSA-N
Compound name
2-ethynyl-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

93.02146 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 94.028736 111.3
[M+Na]+ 116.01068 122.8
[M-H]- 92.014184 112.6
[M+NH4]+ 111.05528 131.3
[M+K]+ 131.98462 121.6
[M+H-H2O]+ 76.018720 99.3
[M+HCOO]- 138.01966 130.0
[M+CH3COO]- 152.03531 172.5
[M+Na-2H]- 113.99613 119.3
[M]+ 93.020911 106.8
[M]- 93.022009 106.8
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