CID 17875447

872122-41-3

Structural Information

Molecular Formula
C5H3NS
SMILES
C#CC1=CN=CS1
InChI
InChI=1S/C5H3NS/c1-2-5-3-6-4-7-5/h1,3-4H
InChIKey
JWFJFVXHZUVMSF-UHFFFAOYSA-N
Compound name
5-ethynyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

132
Patents

108.99862 Da
Monoisotopic Mass

1.2
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

literature stripe

Patent stripe

patents stripe