CID 36392

Fluchloralin

Structural Information

Molecular Formula
C12H13ClF3N3O4
SMILES
CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3
InChIKey
MNFMIVVPXOGUMX-UHFFFAOYSA-N
Compound name
N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

23
References

15526
Patents

355.05466 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.06194 173.4
[M+Na]+ 378.04388 179.4
[M-H]- 354.04738 174.0
[M+NH4]+ 373.08848 201.1
[M+K]+ 394.01782 168.3
[M+H-H2O]+ 338.05192 174.3
[M+HCOO]- 400.05286 212.7
[M+CH3COO]- 414.06851 206.6
[M+Na-2H]- 376.02933 178.8
[M]+ 355.05411 171.4
[M]- 355.05521 171.4
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