CID 53426609

4-ethynyl-3,5-dimethylisoxazole

Structural Information

Molecular Formula
C7H7NO
SMILES
CC1=C(C(=NO1)C)C#C
InChI
InChI=1S/C7H7NO/c1-4-7-5(2)8-9-6(7)3/h1H,2-3H3
InChIKey
VRIFFHHNSRUZNX-UHFFFAOYSA-N
Compound name
4-ethynyl-3,5-dimethyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

121.052765 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.06004 121.1
[M+Na]+ 144.04198 133.7
[M+NH4]+ 139.08659 126.1
[M+K]+ 160.01592 127.0
[M-H]- 120.04549 115.3
[M+Na-2H]- 142.02743 124.0
[M]+ 121.05222 120.4
[M]- 121.05331 120.4
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