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]+ 332.95543 155.5
[M+Na]+ 354.93737 163.5
[M-H]- 330.94087 155.8
[M+NH4]+ 349.98197 169.1
[M+K]+ 370.91131 155.2
[M+H-H2O]+ 314.94541 152.8
[M+HCOO]- 376.94635 166.5
[M+CH3COO]- 390.96200 195.6
[M+Na-2H]- 352.92282 161.8
[M]+ 331.94760 154.1
[M]- 331.94870 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.