CID 50876029

5-bromo-2-methoxy-4-methylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H8BrClO3S
SMILES
CC1=CC(=C(C=C1Br)S(=O)(=O)Cl)OC
InChI
InChI=1S/C8H8BrClO3S/c1-5-3-7(13-2)8(4-6(5)9)14(10,11)12/h3-4H,1-2H3
InChIKey
PMIXVEUYCURXMB-UHFFFAOYSA-N
Compound name
5-bromo-2-methoxy-4-methylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

297.90662 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.913896 140.7
[M+Na]+ 320.895838 156.1
[M-H]- 296.899344 148.6
[M+NH4]+ 315.940443 162.1
[M+K]+ 336.869778 143.2
[M+H-H2O]+ 280.903880 142.7
[M+HCOO]- 342.904821 153.4
[M+CH3COO]- 356.920471 193.9
[M+Na-2H]- 318.881286 146.8
[M]+ 297.90607142 166.0
[M]- 297.90716858 166.0
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