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

29544
Patents

335.10928 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.116556 170.7
[M+Na]+ 358.098498 176.2
[M-H]- 334.102004 171.7
[M+NH4]+ 353.143103 200.2
[M+K]+ 374.072438 166.3
[M+H-H2O]+ 318.106540 170.3
[M+HCOO]- 380.107481 212.0
[M+CH3COO]- 394.123131 206.0
[M+Na-2H]- 356.083946 176.4
[M]+ 335.10873142 166.8
[M]- 335.10982858 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

literature stripe

Patent stripe

patents stripe