CID 103513520

3-bromo-4-(2,2-difluoroacetamido)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H5BrClF2NO3S
SMILES
C1=CC(=C(C=C1S(=O)(=O)Cl)Br)NC(=O)C(F)F
InChI
InChI=1S/C8H5BrClF2NO3S/c9-5-3-4(17(10,15)16)1-2-6(5)13-8(14)7(11)12/h1-3,7H,(H,13,14)
InChIKey
KADLNGDATBTDNI-UHFFFAOYSA-N
Compound name
3-bromo-4-[(2,2-difluoroacetyl)amino]benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.883 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.89028 150.4
[M+Na]+ 369.87222 163.5
[M-H]- 345.87572 154.9
[M+NH4]+ 364.91682 168.6
[M+K]+ 385.84616 149.6
[M+H-H2O]+ 329.88026 149.6
[M+HCOO]- 391.88120 160.1
[M+CH3COO]- 405.89685 202.5
[M+Na-2H]- 367.85767 154.1
[M]+ 346.88245 170.5
[M]- 346.88355 170.5
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.