CID 50987291

3-nitro-4-(trifluoroacetamido)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H4ClF3N2O5S
SMILES
C1=CC(=C(C=C1S(=O)(=O)Cl)[N+](=O)[O-])NC(=O)C(F)(F)F
InChI
InChI=1S/C8H4ClF3N2O5S/c9-20(18,19)4-1-2-5(6(3-4)14(16)17)13-7(15)8(10,11)12/h1-3H,(H,13,15)
InChIKey
VFVGZRTZGHMVPZ-UHFFFAOYSA-N
Compound name
3-nitro-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.94815 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.955426 155.5
[M+Na]+ 354.937368 163.5
[M-H]- 330.940874 155.8
[M+NH4]+ 349.981973 169.1
[M+K]+ 370.911308 155.2
[M+H-H2O]+ 314.945410 152.8
[M+HCOO]- 376.946351 166.5
[M+CH3COO]- 390.962001 195.6
[M+Na-2H]- 352.922816 161.8
[M]+ 331.94760142 154.1
[M]- 331.94869858 154.1
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.