CID 9312

3,5-dimethylisoxazole

Structural Information

Molecular Formula
C5H7NO
SMILES
CC1=CC(=NO1)C
InChI
InChI=1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3
InChIKey
FICAQKBMCKEFDI-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

5681
Patents

97.052765 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.060041 115.0
[M+Na]+ 120.04198 127.9
[M+NH4]+ 115.08659 124.1
[M+K]+ 136.01592 124.3
[M-H]- 96.045489 117.6
[M+Na-2H]- 118.02743 121.4
[M]+ 97.052216 117.6
[M]- 97.053314 117.6
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