CID 21977507

3-bromo-4-ethynylthiophene

Structural Information

Molecular Formula
C6H3BrS
SMILES
C#CC1=CSC=C1Br
InChI
InChI=1S/C6H3BrS/c1-2-5-3-8-4-6(5)7/h1,3-4H
InChIKey
KDGDRHOXZMXUGL-UHFFFAOYSA-N
Compound name
3-bromo-4-ethynylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

185.91388 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.92116 126.5
[M+Na]+ 208.90310 143.3
[M-H]- 184.90660 132.0
[M+NH4]+ 203.94770 150.2
[M+K]+ 224.87704 131.5
[M+H-H2O]+ 168.91114 122.0
[M+HCOO]- 230.91208 142.7
[M+CH3COO]- 244.92773 185.5
[M+Na-2H]- 206.88855 131.1
[M]+ 185.91333 140.0
[M]- 185.91443 140.0
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