CID 13383

3-bromothiophene

Structural Information

Molecular Formula
C4H3BrS
SMILES
C1=CSC=C1Br
InChI
InChI=1S/C4H3BrS/c5-4-1-2-6-3-4/h1-3H
InChIKey
XCMISAPCWHTVNG-UHFFFAOYSA-N
Compound name
3-bromothiophene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

8872
Patents

161.91388 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.92116 117.3
[M+Na]+ 184.90310 131.4
[M-H]- 160.90660 124.8
[M+NH4]+ 179.94770 144.3
[M+K]+ 200.87704 121.2
[M+H-H2O]+ 144.91114 119.1
[M+HCOO]- 206.91208 137.0
[M+CH3COO]- 220.92773 171.9
[M+Na-2H]- 182.88855 124.1
[M]+ 161.91333 137.2
[M]- 161.91443 137.2
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