CID 131424198

3-bromo-4-fluoro-5-nitrobenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C6H2BrClFNO4S
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])F)Br)S(=O)(=O)Cl
InChI
InChI=1S/C6H2BrClFNO4S/c7-4-1-3(15(8,13)14)2-5(6(4)9)10(11)12/h1-2H
InChIKey
CGQBEBCMLFCBMA-UHFFFAOYSA-N
Compound name
3-bromo-4-fluoro-5-nitrobenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.85605 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.863326 142.6
[M+Na]+ 339.845268 156.6
[M-H]- 315.848774 148.9
[M+NH4]+ 334.889873 161.8
[M+K]+ 355.819208 139.6
[M+H-H2O]+ 299.853310 147.5
[M+HCOO]- 361.854251 155.5
[M+CH3COO]- 375.869901 189.8
[M+Na-2H]- 337.830716 150.3
[M]+ 316.85550142 163.7
[M]- 316.85659858 163.7
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

No patent data available for this compound.