CID 45079394

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

Structural Information

Molecular Formula
C8H7NS
SMILES
C#CC1=NC(=CS1)C2CC2
InChI
InChI=1S/C8H7NS/c1-2-8-9-7(5-10-8)6-3-4-6/h1,5-6H,3-4H2
InChIKey
AFCVVHDAKGXKJI-UHFFFAOYSA-N
Compound name
4-cyclopropyl-2-ethynyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

149.02992 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.037196 127.3
[M+Na]+ 172.019138 144.7
[M-H]- 148.022644 134.3
[M+NH4]+ 167.063743 144.8
[M+K]+ 187.993078 137.8
[M+H-H2O]+ 132.027180 117.5
[M+HCOO]- 194.028121 143.4
[M+CH3COO]- 208.043771 141.6
[M+Na-2H]- 170.004586 131.1
[M]+ 149.02937142 127.4
[M]- 149.03046858 127.4
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.