CID 61714381

3-bromo-4-phenoxybenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C12H8BrClO3S
SMILES
C1=CC=C(C=C1)OC2=C(C=C(C=C2)S(=O)(=O)Cl)Br
InChI
InChI=1S/C12H8BrClO3S/c13-11-8-10(18(14,15)16)6-7-12(11)17-9-4-2-1-3-5-9/h1-8H
InChIKey
XURBYIXGZMOEFF-UHFFFAOYSA-N
Compound name
3-bromo-4-phenoxybenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.90662 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.913896 154.8
[M+Na]+ 368.895838 168.9
[M-H]- 344.899344 165.1
[M+NH4]+ 363.940443 173.7
[M+K]+ 384.869778 155.6
[M+H-H2O]+ 328.903880 155.8
[M+HCOO]- 390.904821 167.8
[M+CH3COO]- 404.920471 200.0
[M+Na-2H]- 366.881286 161.9
[M]+ 345.90607142 179.1
[M]- 345.90716858 179.1
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