CID 53426609

668970-91-0

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

34
Patents

121.052765 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.060041 118.2
[M+Na]+ 144.041983 130.6
[M-H]- 120.045489 120.1
[M+NH4]+ 139.086588 137.9
[M+K]+ 160.015923 129.1
[M+H-H2O]+ 104.050025 106.6
[M+HCOO]- 166.050966 136.4
[M+CH3COO]- 180.066616 179.8
[M+Na-2H]- 142.027431 124.1
[M]+ 121.05221642 115.2
[M]- 121.05331358 115.2
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