CID 54129749

3-(prop-2-yn-1-yl)-2,3-dihydro-1,3-thiazol-2-one

Structural Information

Molecular Formula
C6H5NOS
SMILES
C#CCN1C=CSC1=O
InChI
InChI=1S/C6H5NOS/c1-2-3-7-4-5-9-6(7)8/h1,4-5H,3H2
InChIKey
YWWMJWVJBMCDNA-UHFFFAOYSA-N
Compound name
3-prop-2-ynyl-1,3-thiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

139.00919 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.016466 128.5
[M+Na]+ 161.998408 141.3
[M-H]- 138.001914 130.8
[M+NH4]+ 157.043013 149.2
[M+K]+ 177.972348 138.3
[M+H-H2O]+ 122.006450 117.0
[M+HCOO]- 184.007391 143.2
[M+CH3COO]- 198.023041 179.0
[M+Na-2H]- 159.983856 130.8
[M]+ 139.00864142 125.9
[M]- 139.00973858 125.9
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