CID 2319

Benfluralin

Structural Information

Molecular Formula
C13H16F3N3O4
SMILES
CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
InChIKey
SMDHCQAYESWHAE-UHFFFAOYSA-N
Compound name
N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

23
References

29342
Patents

335.10928 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.11656 170.7
[M+Na]+ 358.09850 176.2
[M-H]- 334.10200 171.7
[M+NH4]+ 353.14310 200.2
[M+K]+ 374.07244 166.3
[M+H-H2O]+ 318.10654 170.3
[M+HCOO]- 380.10748 212.0
[M+CH3COO]- 394.12313 206.0
[M+Na-2H]- 356.08395 176.4
[M]+ 335.10873 166.8
[M]- 335.10983 166.8
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.