CID 18463915

Sodium 2-bromobenzene-1-sulfinate

Structural Information

Molecular Formula
C6H5BrO2S
SMILES
C1=CC=C(C(=C1)S(=O)O)Br
InChI
InChI=1S/C6H5BrO2S/c7-5-3-1-2-4-6(5)10(8)9/h1-4H,(H,8,9)
InChIKey
ZHSKXPDVIUDXON-UHFFFAOYSA-N
Compound name
2-bromobenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

219.91936 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.926636 126.5
[M+Na]+ 242.908578 139.1
[M-H]- 218.912084 132.4
[M+NH4]+ 237.953183 148.6
[M+K]+ 258.882518 127.7
[M+H-H2O]+ 202.916620 127.6
[M+HCOO]- 264.917561 142.8
[M+CH3COO]- 278.933211 179.5
[M+Na-2H]- 240.894026 132.6
[M]+ 219.91881142 146.2
[M]- 219.91990858 146.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe