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

19
Patents

217.9401 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.94738 126.5
[M+Na]+ 240.92932 140.3
[M-H]- 216.93282 134.0
[M+NH4]+ 235.97392 150.0
[M+K]+ 256.90326 129.3
[M+H-H2O]+ 200.93736 127.6
[M+HCOO]- 262.93830 144.6
[M+CH3COO]- 276.95395 183.9
[M+Na-2H]- 238.91477 133.1
[M]+ 217.93955 148.6
[M]- 217.94065 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