CID 549870

4-nitrophenyl trifluoromethanesulfonate

Structural Information

Molecular Formula
C7H4F3NO5S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C7H4F3NO5S/c8-7(9,10)17(14,15)16-6-3-1-5(2-4-6)11(12)13/h1-4H
InChIKey
NDTIXHNCNLKURN-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) trifluoromethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

452
Patents

270.97623 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.98351 145.4
[M+Na]+ 293.96545 153.9
[M-H]- 269.96895 145.8
[M+NH4]+ 289.01005 161.0
[M+K]+ 309.93939 147.4
[M+H-H2O]+ 253.97349 141.8
[M+HCOO]- 315.97443 161.2
[M+CH3COO]- 329.99008 183.9
[M+Na-2H]- 291.95090 153.3
[M]+ 270.97568 143.5
[M]- 270.97678 143.5
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.