CID 89976630

5-ethynyl-2-methyl-1,3-oxazole

Structural Information

Molecular Formula
C6H5NO
SMILES
CC1=NC=C(O1)C#C
InChI
InChI=1S/C6H5NO/c1-3-6-4-7-5(2)8-6/h1,4H,2H3
InChIKey
ONLOXRRPHKYLAA-UHFFFAOYSA-N
Compound name
5-ethynyl-2-methyl-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

107.03712 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 108.04440 114.8
[M+Na]+ 130.02634 126.7
[M-H]- 106.02984 116.4
[M+NH4]+ 125.07094 134.6
[M+K]+ 146.00028 125.4
[M+H-H2O]+ 90.034380 102.9
[M+HCOO]- 152.03532 133.3
[M+CH3COO]- 166.05097 176.1
[M+Na-2H]- 128.01179 121.7
[M]+ 107.03657 111.0
[M]- 107.03767 111.0
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

patents stripe