CID 162838

Desmethylbromethalin

Structural Information

Molecular Formula
C13H5Br3F3N3O4
SMILES
C1=C(C=C(C(=C1C(F)(F)F)NC2=C(C=C(C=C2Br)Br)Br)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H5Br3F3N3O4/c14-5-1-8(15)12(9(16)2-5)20-11-7(13(17,18)19)3-6(21(23)24)4-10(11)22(25)26/h1-4,20H
InChIKey
INVHIPJJDSPNJY-UHFFFAOYSA-N
Compound name
2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

560.77826 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.78554 204.8
[M+Na]+ 583.76748 209.8
[M-H]- 559.77098 209.1
[M+NH4]+ 578.81208 212.8
[M+K]+ 599.74142 189.2
[M+H-H2O]+ 543.77552 217.6
[M+HCOO]- 605.77646 212.2
[M+CH3COO]- 619.79211 234.8
[M+Na-2H]- 581.75293 205.5
[M]+ 560.77771 242.0
[M]- 560.77881 242.0
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

patents stripe