CID 41381

Ethalfluralin

Structural Information

Molecular Formula
C13H14F3N3O4
SMILES
CCN(CC(=C)C)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3
InChIKey
PTFJIKYUEPWBMS-UHFFFAOYSA-N
Compound name
N-ethyl-N-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

28
References

21448
Patents

333.09363 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.100906 168.1
[M+Na]+ 356.082848 173.7
[M-H]- 332.086354 169.2
[M+NH4]+ 351.127453 196.8
[M+K]+ 372.056788 163.8
[M+H-H2O]+ 316.090890 168.1
[M+HCOO]- 378.091831 205.2
[M+CH3COO]- 392.107481 205.4
[M+Na-2H]- 354.068296 172.8
[M]+ 333.09308142 163.0
[M]- 333.09417858 163.0
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