CID 220598

2-(ethylsulfonyl)-5-trifluoromethylaniline

Structural Information

Molecular Formula
C9H10F3NO2S
SMILES
CCS(=O)(=O)C1=C(C=C(C=C1)C(F)(F)F)N
InChI
InChI=1S/C9H10F3NO2S/c1-2-16(14,15)8-4-3-6(5-7(8)13)9(10,11)12/h3-5H,2,13H2,1H3
InChIKey
BSSGSFJFQBQCFO-UHFFFAOYSA-N
Compound name
2-ethylsulfonyl-5-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

253.03844 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.04572 148.0
[M+Na]+ 276.02766 157.6
[M-H]- 252.03116 147.8
[M+NH4]+ 271.07226 165.3
[M+K]+ 292.00160 153.4
[M+H-H2O]+ 236.03570 140.0
[M+HCOO]- 298.03664 162.0
[M+CH3COO]- 312.05229 192.4
[M+Na-2H]- 274.01311 150.8
[M]+ 253.03789 145.7
[M]- 253.03899 145.7
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