CID 825457

2-methoxy-5-trifluoromethanesulfonylaniline

Structural Information

Molecular Formula
C8H8F3NO3S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)C(F)(F)F)N
InChI
InChI=1S/C8H8F3NO3S/c1-15-7-3-2-5(4-6(7)12)16(13,14)8(9,10)11/h2-4H,12H2,1H3
InChIKey
PLESGWQBPARRQO-UHFFFAOYSA-N
Compound name
2-methoxy-5-(trifluoromethylsulfonyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

255.0177 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.02498 146.8
[M+Na]+ 278.00692 156.6
[M-H]- 254.01042 146.8
[M+NH4]+ 273.05152 163.9
[M+K]+ 293.98086 153.3
[M+H-H2O]+ 238.01496 138.8
[M+HCOO]- 300.01590 161.4
[M+CH3COO]- 314.03155 191.5
[M+Na-2H]- 275.99237 150.3
[M]+ 255.01715 145.6
[M]- 255.01825 145.6
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