CID 54122457

4-propyl-1,3-oxazole

Structural Information

Molecular Formula
C6H9NO
SMILES
CCCC1=COC=N1
InChI
InChI=1S/C6H9NO/c1-2-3-6-4-8-5-7-6/h4-5H,2-3H2,1H3
InChIKey
KXNBJIMFMYZHQS-UHFFFAOYSA-N
Compound name
4-propyl-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

111.06841 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.075686 119.3
[M+Na]+ 134.057628 128.0
[M-H]- 110.061134 122.3
[M+NH4]+ 129.102233 141.4
[M+K]+ 150.031568 128.6
[M+H-H2O]+ 94.065670 113.6
[M+HCOO]- 156.066611 143.6
[M+CH3COO]- 170.082261 167.0
[M+Na-2H]- 132.043076 127.7
[M]+ 111.06786142 121.4
[M]- 111.06895858 121.4
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