CID 56828023

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

Structural Information

Molecular Formula
C6H2BrClFNO4S
SMILES
C1=C(C(=CC(=C1S(=O)(=O)Cl)Br)F)[N+](=O)[O-]
InChI
InChI=1S/C6H2BrClFNO4S/c7-3-1-4(9)5(10(11)12)2-6(3)15(8,13)14/h1-2H
InChIKey
GCNKSIIVJIIPLH-UHFFFAOYSA-N
Compound name
2-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]+ 317.86333 142.6
[M+Na]+ 339.84527 156.6
[M-H]- 315.84877 148.9
[M+NH4]+ 334.88987 161.8
[M+K]+ 355.81921 139.6
[M+H-H2O]+ 299.85331 147.5
[M+HCOO]- 361.85425 155.5
[M+CH3COO]- 375.86990 189.8
[M+Na-2H]- 337.83072 150.3
[M]+ 316.85550 163.7
[M]- 316.85660 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.