CID 23466742

3-bromo-4-methoxybenzene-1-thiol

Structural Information

Molecular Formula
C7H7BrOS
SMILES
COC1=C(C=C(C=C1)S)Br
InChI
InChI=1S/C7H7BrOS/c1-9-7-3-2-5(10)4-6(7)8/h2-4,10H,1H3
InChIKey
NPZXSSPQYVAKKT-UHFFFAOYSA-N
Compound name
3-bromo-4-methoxybenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

217.9401 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.947376 126.5
[M+Na]+ 240.929318 140.3
[M-H]- 216.932824 134.0
[M+NH4]+ 235.973923 150.0
[M+K]+ 256.903258 129.3
[M+H-H2O]+ 200.937360 127.6
[M+HCOO]- 262.938301 144.6
[M+CH3COO]- 276.953951 183.9
[M+Na-2H]- 238.914766 133.1
[M]+ 217.93955142 148.6
[M]- 217.94064858 148.6
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