CID 3056306

Brn 3430613

Structural Information

Molecular Formula
C8H6Cl3NO5S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)OCC(Cl)(Cl)Cl
InChI
InChI=1S/C8H6Cl3NO5S/c9-8(10,11)5-17-18(15,16)7-3-1-6(2-4-7)12(13)14/h1-4H,5H2
InChIKey
VBIFICDETLNMCJ-UHFFFAOYSA-N
Compound name
2,2,2-trichloroethyl 4-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.90323 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.91051 163.4
[M+Na]+ 355.89245 170.9
[M-H]- 331.89595 166.1
[M+NH4]+ 350.93705 177.9
[M+K]+ 371.86639 162.8
[M+H-H2O]+ 315.90049 165.3
[M+HCOO]- 377.90143 167.1
[M+CH3COO]- 391.91708 192.5
[M+Na-2H]- 353.87790 169.6
[M]+ 332.90268 168.1
[M]- 332.90378 168.1
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.