CID 54234230

156425-42-2

Structural Information

Molecular Formula
C7H4BrF3N2O4S
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C7H4BrF3N2O4S/c8-4-1-3(18(16,17)7(9,10)11)2-5(6(4)12)13(14)15/h1-2H,12H2
InChIKey
QLJXQFVJXPGVTR-UHFFFAOYSA-N
Compound name
2-bromo-6-nitro-4-(trifluoromethylsulfonyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

347.9027 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.90998 154.3
[M+Na]+ 370.89192 153.8
[M+NH4]+ 365.93652 155.3
[M+K]+ 386.86586 157.5
[M-H]- 346.89542 150.2
[M+Na-2H]- 368.87737 154.2
[M]+ 347.90215 151.9
[M]- 347.90325 151.9
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