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 156.7
[M+Na]+ 487.74090 164.2
[M-H]- 463.74440 162.4
[M+NH4]+ 482.78550 168.9
[M+K]+ 503.71484 146.0
[M+H-H2O]+ 447.74894 172.6
[M+HCOO]- 509.74988 163.7
[M+CH3COO]- 523.76553 222.9
[M+Na-2H]- 485.72635 163.1
[M]+ 464.75113 199.3
[M]- 464.75223 199.3
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.