CID 3056305

73688-64-9

Structural Information

Molecular Formula
C8H6Br3NO5S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)OCC(Br)(Br)Br
InChI
InChI=1S/C8H6Br3NO5S/c9-8(10,11)5-17-18(15,16)7-3-1-6(2-4-7)12(13)14/h1-4H,5H2
InChIKey
JWCNRYWLPDNWJJ-UHFFFAOYSA-N
Compound name
2,2,2-tribromoethyl 4-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.75168 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.75896 161.0
[M+Na]+ 487.74090 153.1
[M+NH4]+ 482.78550 161.5
[M+K]+ 503.71484 162.5
[M-H]- 463.74440 162.2
[M+Na-2H]- 485.72635 161.6
[M]+ 464.75113 160.2
[M]- 464.75223 160.2
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.