CID 136315

4-(trifluoromethylsulfonyl)aniline

Structural Information

Molecular Formula
C7H6F3NO2S
SMILES
C1=CC(=CC=C1N)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-5(11)2-4-6/h1-4H,11H2
InChIKey
GNVFCXUZQGCXPB-UHFFFAOYSA-N
Compound name
4-(trifluoromethylsulfonyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

452
Patents

225.00714 Da
Monoisotopic Mass

2.0
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

literature stripe

Patent stripe

patents stripe