CID 66049

4-bromothiophenol

Structural Information

Molecular Formula
C6H5BrS
SMILES
C1=CC(=CC=C1S)Br
InChI
InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey
FTBCOQFMQSTCQQ-UHFFFAOYSA-N
Compound name
4-bromobenzenethiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

6464
Patents

187.92953 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.93681 116.6
[M+Na]+ 210.91875 121.5
[M+NH4]+ 205.96335 123.7
[M+K]+ 226.89269 119.5
[M-H]- 186.92225 118.7
[M+Na-2H]- 208.90420 122.4
[M]+ 187.92898 117.3
[M]- 187.93008 117.3
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