CID 158666

Benzenamine, 2-bromo-6-chloro-n-(2,4-dinitro-6-(trifluoromethyl)phenyl)-4-fluoro-n-methyl-

Structural Information

Molecular Formula
C14H7BrClF4N3O4
SMILES
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C=C(C=C2Br)F)Cl
InChI
InChI=1S/C14H7BrClF4N3O4/c1-21(13-9(15)2-6(17)3-10(13)16)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3
InChIKey
HMLQSJJNOKTONI-UHFFFAOYSA-N
Compound name
N-(2-bromo-6-chloro-4-fluorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.92447 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.93175 195.5
[M+Na]+ 493.91369 205.8
[M-H]- 469.91719 200.7
[M+NH4]+ 488.95829 206.7
[M+K]+ 509.88763 185.5
[M+H-H2O]+ 453.92173 198.3
[M+HCOO]- 515.92267 209.5
[M+CH3COO]- 529.93832 221.7
[M+Na-2H]- 491.89914 199.9
[M]+ 470.92392 210.7
[M]- 470.92502 210.7
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

No patent data available for this compound.