CID 58158706

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

Structural Information

Molecular Formula
C8H4BrClF3NO3S
SMILES
C1=CC(=C(C=C1S(=O)(=O)Cl)Br)NC(=O)C(F)(F)F
InChI
InChI=1S/C8H4BrClF3NO3S/c9-5-3-4(18(10,16)17)1-2-6(5)14-7(15)8(11,12)13/h1-3H,(H,14,15)
InChIKey
GSQXQAYHVZYRGC-UHFFFAOYSA-N
Compound name
3-bromo-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

364.8736 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.88088 155.0
[M+Na]+ 387.86282 168.8
[M-H]- 363.86632 158.5
[M+NH4]+ 382.90742 172.7
[M+K]+ 403.83676 154.4
[M+H-H2O]+ 347.87086 153.6
[M+HCOO]- 409.87180 163.3
[M+CH3COO]- 423.88745 204.0
[M+Na-2H]- 385.84827 160.0
[M]+ 364.87305 173.9
[M]- 364.87415 173.9
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