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 152.2
[M+Na]+ 370.89192 164.3
[M-H]- 346.89542 155.0
[M+NH4]+ 365.93652 168.3
[M+K]+ 386.86586 147.4
[M+H-H2O]+ 330.89996 153.2
[M+HCOO]- 392.90090 165.7
[M+CH3COO]- 406.91655 197.7
[M+Na-2H]- 368.87737 159.4
[M]+ 347.90215 166.8
[M]- 347.90325 166.8
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