CID 72227406

4-bromo-3-(methylsulfanyl)phenol

Structural Information

Molecular Formula
C7H7BrOS
SMILES
CSC1=C(C=CC(=C1)O)Br
InChI
InChI=1S/C7H7BrOS/c1-10-7-4-5(9)2-3-6(7)8/h2-4,9H,1H3
InChIKey
WXZYUVMTARLYSO-UHFFFAOYSA-N
Compound name
4-bromo-3-methylsulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.9401 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.947376 127.4
[M+Na]+ 240.929318 140.7
[M-H]- 216.932824 133.5
[M+NH4]+ 235.973923 150.1
[M+K]+ 256.903258 128.7
[M+H-H2O]+ 200.937360 128.7
[M+HCOO]- 262.938301 144.1
[M+CH3COO]- 276.953951 181.4
[M+Na-2H]- 238.914766 133.5
[M]+ 217.93955142 147.7
[M]- 217.94064858 147.7
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

No patent data available for this compound.