CID 25375

3,4,5-trimethylisoxazole

Structural Information

Molecular Formula
C6H9NO
SMILES
CC1=C(ON=C1C)C
InChI
InChI=1S/C6H9NO/c1-4-5(2)7-8-6(4)3/h1-3H3
InChIKey
MGHKWBQZEBMFOH-UHFFFAOYSA-N
Compound name
3,4,5-trimethyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1850
Patents

111.06841 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 118.1
[M+Na]+ 134.05763 128.8
[M-H]- 110.06113 122.0
[M+NH4]+ 129.10223 140.9
[M+K]+ 150.03157 129.3
[M+H-H2O]+ 94.065670 113.2
[M+HCOO]- 156.06661 142.5
[M+CH3COO]- 170.08226 169.2
[M+Na-2H]- 132.04308 125.3
[M]+ 111.06786 121.0
[M]- 111.06896 121.0
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