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

416
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

literature stripe

Patent stripe

patents stripe