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

15
Patents

297.90662 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.91390 140.7
[M+Na]+ 320.89584 156.1
[M-H]- 296.89934 148.6
[M+NH4]+ 315.94044 162.1
[M+K]+ 336.86978 143.2
[M+H-H2O]+ 280.90388 142.7
[M+HCOO]- 342.90482 153.4
[M+CH3COO]- 356.92047 193.9
[M+Na-2H]- 318.88129 146.8
[M]+ 297.90607 166.0
[M]- 297.90717 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