CID 170904596

5-ethynyl-2,4-dimethyloxazole

Structural Information

Molecular Formula
C7H7NO
SMILES
CC1=C(OC(=N1)C)C#C
InChI
InChI=1S/C7H7NO/c1-4-7-5(2)8-6(3)9-7/h1H,2-3H3
InChIKey
WIKHIMOKVQJIQP-UHFFFAOYSA-N
Compound name
5-ethynyl-2,4-dimethyl-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 118.2
[M+Na]+ 144.04198 130.6
[M-H]- 120.04549 120.1
[M+NH4]+ 139.08659 137.9
[M+K]+ 160.01592 129.1
[M+H-H2O]+ 104.05002 106.6
[M+HCOO]- 166.05097 136.4
[M+CH3COO]- 180.06662 179.8
[M+Na-2H]- 142.02743 124.1
[M]+ 121.05222 115.2
[M]- 121.05331 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.