CID 59286146

3-methanesulfonyl-5-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C8H8F3NO2S
SMILES
CS(=O)(=O)C1=CC(=CC(=C1)N)C(F)(F)F
InChI
InChI=1S/C8H8F3NO2S/c1-15(13,14)7-3-5(8(9,10)11)2-6(12)4-7/h2-4H,12H2,1H3
InChIKey
YEBXSIICNGLSNB-UHFFFAOYSA-N
Compound name
3-methylsulfonyl-5-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

239.02278 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.03006 143.4
[M+Na]+ 262.01200 153.4
[M-H]- 238.01550 143.5
[M+NH4]+ 257.05660 161.3
[M+K]+ 277.98594 149.6
[M+H-H2O]+ 222.02004 135.6
[M+HCOO]- 284.02098 157.8
[M+CH3COO]- 298.03663 189.4
[M+Na-2H]- 259.99745 146.7
[M]+ 239.02223 140.8
[M]- 239.02333 140.8
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