CID 45079285

4-ethyl-2-ethynyl-1,3-thiazole

Structural Information

Molecular Formula
C7H7NS
SMILES
CCC1=CSC(=N1)C#C
InChI
InChI=1S/C7H7NS/c1-3-6-5-9-7(4-2)8-6/h2,5H,3H2,1H3
InChIKey
SBERZVWMSWGSCK-UHFFFAOYSA-N
Compound name
4-ethyl-2-ethynyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

137.02992 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.037196 128.7
[M+Na]+ 160.019138 141.1
[M-H]- 136.022644 130.9
[M+NH4]+ 155.063743 149.6
[M+K]+ 175.993078 137.9
[M+H-H2O]+ 120.027180 117.2
[M+HCOO]- 182.028121 142.8
[M+CH3COO]- 196.043771 180.7
[M+Na-2H]- 158.004586 130.7
[M]+ 137.02937142 125.8
[M]- 137.03046858 125.8
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