CID 165664715

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

Structural Information

Molecular Formula
C5H2BrNS
SMILES
C#CC1=NC(=CS1)Br
InChI
InChI=1S/C5H2BrNS/c1-2-5-7-4(6)3-8-5/h1,3H
InChIKey
FMXJUEWQEOSIGR-UHFFFAOYSA-N
Compound name
4-bromo-2-ethynyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.90913 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.916406 122.7
[M+Na]+ 209.898348 139.5
[M-H]- 185.901854 126.7
[M+NH4]+ 204.942953 145.1
[M+K]+ 225.872288 128.2
[M+H-H2O]+ 169.906390 117.4
[M+HCOO]- 231.907331 138.0
[M+CH3COO]- 245.922981 138.0
[M+Na-2H]- 207.883796 127.6
[M]+ 186.90858142 136.2
[M]- 186.90967858 136.2
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.