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

6
Patents

203.92445 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.931726 122.9
[M+Na]+ 226.913668 136.6
[M-H]- 202.917174 129.1
[M+NH4]+ 221.958273 146.2
[M+K]+ 242.887608 124.9
[M+H-H2O]+ 186.921710 124.4
[M+HCOO]- 248.922651 139.9
[M+CH3COO]- 262.938301 178.6
[M+Na-2H]- 224.899116 129.5
[M]+ 203.92390142 142.9
[M]- 203.92499858 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