CID 20137760

3-bromo-2-sulfanylphenol

Structural Information

Molecular Formula
C6H5BrOS
SMILES
C1=CC(=C(C(=C1)Br)S)O
InChI
InChI=1S/C6H5BrOS/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
InChIKey
OWBBRFRBGPBRJC-UHFFFAOYSA-N
Compound name
3-bromo-2-sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

203.92445 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.93173 122.9
[M+Na]+ 226.91367 136.6
[M-H]- 202.91717 129.1
[M+NH4]+ 221.95827 146.2
[M+K]+ 242.88761 124.9
[M+H-H2O]+ 186.92171 124.4
[M+HCOO]- 248.92265 139.9
[M+CH3COO]- 262.93830 178.6
[M+Na-2H]- 224.89912 129.5
[M]+ 203.92390 142.9
[M]- 203.92500 142.9
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

patents stripe