CID 79833

5-methylisoxazole

Structural Information

Molecular Formula
C4H5NO
SMILES
CC1=CC=NO1
InChI
InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3
InChIKey
AGQOIYCTCOEHGR-UHFFFAOYSA-N
Compound name
5-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

7052
Patents

83.03712 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 84.044396 109.7
[M+Na]+ 106.02634 119.3
[M-H]- 82.029844 113.1
[M+NH4]+ 101.07094 132.9
[M+K]+ 122.00028 120.5
[M+H-H2O]+ 66.034380 104.5
[M+HCOO]- 128.03532 134.7
[M+CH3COO]- 142.05097 160.9
[M+Na-2H]- 104.01179 119.3
[M]+ 83.036571 111.1
[M]- 83.037669 111.1
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