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]+ 299.03078 153.6
[M+Na]+ 321.01272 161.2
[M-H]- 297.01622 153.7
[M+NH4]+ 316.05732 168.0
[M+K]+ 336.98666 153.6
[M+H-H2O]+ 281.02076 149.5
[M+HCOO]- 343.02170 169.3
[M+CH3COO]- 357.03735 193.7
[M+Na-2H]- 318.99817 160.3
[M]+ 298.02295 150.5
[M]- 298.02405 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.