CID 220598

382-85-4

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

93
Patents

253.03844 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.045716 148.0
[M+Na]+ 276.027658 157.6
[M-H]- 252.031164 147.8
[M+NH4]+ 271.072263 165.3
[M+K]+ 292.001598 153.4
[M+H-H2O]+ 236.035700 140.0
[M+HCOO]- 298.036641 162.0
[M+CH3COO]- 312.052291 192.4
[M+Na-2H]- 274.013106 150.8
[M]+ 253.03789142 145.7
[M]- 253.03898858 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