CID 130113566

3-ethynyl-1,2-thiazole

Structural Information

Molecular Formula
C5H3NS
SMILES
C#CC1=NSC=C1
InChI
InChI=1S/C5H3NS/c1-2-5-3-4-7-6-5/h1,3-4H
InChIKey
RQBCFQUDOBTEKZ-UHFFFAOYSA-N
Compound name
3-ethynyl-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

108.99862 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.005896 121.6
[M+Na]+ 131.987838 134.0
[M-H]- 107.991344 123.7
[M+NH4]+ 127.032443 143.2
[M+K]+ 147.961778 131.3
[M+H-H2O]+ 91.995880 110.1
[M+HCOO]- 153.996821 136.2
[M+CH3COO]- 168.012471 135.1
[M+Na-2H]- 129.973286 125.0
[M]+ 108.99807142 117.7
[M]- 108.99916858 117.7
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