CID 25489771

2,2,2-trifluoroethyl 4-nitrobenzene-1-sulfonate

Structural Information

Molecular Formula
C8H6F3NO5S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)OCC(F)(F)F
InChI
InChI=1S/C8H6F3NO5S/c9-8(10,11)5-17-18(15,16)7-3-1-6(2-4-7)12(13)14/h1-4H,5H2
InChIKey
NWMYQQUAXHWACZ-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroethyl 4-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.99188 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.99916 150.2
[M+Na]+ 307.98110 158.2
[M-H]- 283.98460 150.4
[M+NH4]+ 303.02570 165.2
[M+K]+ 323.95504 151.5
[M+H-H2O]+ 267.98914 146.3
[M+HCOO]- 329.99008 165.6
[M+CH3COO]- 344.00573 186.9
[M+Na-2H]- 305.96655 157.6
[M]+ 284.99133 148.6
[M]- 284.99243 148.6
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.