CID 2894892

N-ethyl-2-nitro-4-trifluoromethanesulfonylaniline

Structural Information

Molecular Formula
C9H9F3N2O4S
SMILES
CCNC1=C(C=C(C=C1)S(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H9F3N2O4S/c1-2-13-7-4-3-6(5-8(7)14(15)16)19(17,18)9(10,11)12/h3-5,13H,2H2,1H3
InChIKey
GRMROGBILXDRPV-UHFFFAOYSA-N
Compound name
N-ethyl-2-nitro-4-(trifluoromethylsulfonyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.0235 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.030776 153.6
[M+Na]+ 321.012718 161.2
[M-H]- 297.016224 153.7
[M+NH4]+ 316.057323 168.0
[M+K]+ 336.986658 153.6
[M+H-H2O]+ 281.020760 149.5
[M+HCOO]- 343.021701 169.3
[M+CH3COO]- 357.037351 193.7
[M+Na-2H]- 318.998166 160.3
[M]+ 298.02295142 150.5
[M]- 298.02404858 150.5
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

No patent data available for this compound.