CID 44465

Bromethalin

Structural Information

Molecular Formula
C14H7Br3F3N3O4
SMILES
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C=C(C=C2Br)Br)Br
InChI
InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3
InChIKey
USMZPYXTVKAYST-UHFFFAOYSA-N
Compound name
N-methyl-2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

41
References

3550
Patents

574.7939 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.80118 208.4
[M+Na]+ 597.78312 213.3
[M-H]- 573.78662 213.3
[M+NH4]+ 592.82772 216.4
[M+K]+ 613.75706 193.3
[M+H-H2O]+ 557.79116 221.0
[M+HCOO]- 619.79210 215.8
[M+CH3COO]- 633.80775 238.0
[M+Na-2H]- 595.76857 208.3
[M]+ 574.79335 246.2
[M]- 574.79445 246.2
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