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]+ 110.00590 121.6
[M+Na]+ 131.98784 134.0
[M-H]- 107.99134 123.7
[M+NH4]+ 127.03244 143.2
[M+K]+ 147.96178 131.3
[M+H-H2O]+ 91.995880 110.1
[M+HCOO]- 153.99682 136.2
[M+CH3COO]- 168.01247 135.1
[M+Na-2H]- 129.97329 125.0
[M]+ 108.99807 117.7
[M]- 108.99917 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