CID 2735943

3-((trifluoromethyl)sulfonyl)aniline

Structural Information

Molecular Formula
C7H6F3NO2S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)C(F)(F)F)N
InChI
InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2
InChIKey
LZYNHEOVZMLXIO-UHFFFAOYSA-N
Compound name
3-(trifluoromethylsulfonyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

324
Patents

225.00714 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.01442 139.4
[M+Na]+ 247.99636 149.0
[M-H]- 223.99986 139.2
[M+NH4]+ 243.04096 157.5
[M+K]+ 263.97030 145.3
[M+H-H2O]+ 208.00440 131.5
[M+HCOO]- 270.00534 154.1
[M+CH3COO]- 284.02099 185.1
[M+Na-2H]- 245.98181 143.7
[M]+ 225.00659 136.0
[M]- 225.00769 136.0
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

patents stripe