CID 45274339

1221566-00-2

Structural Information

Molecular Formula
C7H3F4NO4S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)F)C(F)(F)F
InChI
InChI=1S/C7H3F4NO4S/c8-7(9,10)5-2-1-4(12(13)14)3-6(5)17(11,15)16/h1-3H
InChIKey
JDXGEGDHKJGVMI-UHFFFAOYSA-N
Compound name
5-nitro-2-(trifluoromethyl)benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.9719 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.97918 143.4
[M+Na]+ 295.96112 153.0
[M-H]- 271.96462 142.8
[M+NH4]+ 291.00572 159.2
[M+K]+ 311.93506 145.6
[M+H-H2O]+ 255.96916 139.3
[M+HCOO]- 317.97010 157.9
[M+CH3COO]- 331.98575 185.8
[M+Na-2H]- 293.94657 149.9
[M]+ 272.97135 139.3
[M]- 272.97245 139.3
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

No patent data available for this compound.