CID 158446

N-(2-bromo-4-chlorophenyl)-n-methyl-2,4-dinitro-6-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C14H8BrClF3N3O4
SMILES
CN(C1=C(C=C(C=C1)Cl)Br)C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C14H8BrClF3N3O4/c1-20(11-3-2-7(16)4-10(11)15)13-9(14(17,18)19)5-8(21(23)24)6-12(13)22(25)26/h2-6H,1H3
InChIKey
IBPFENASYMFEQN-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

452.93387 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.94115 192.7
[M+Na]+ 475.92309 202.2
[M-H]- 451.92659 198.9
[M+NH4]+ 470.96769 204.4
[M+K]+ 491.89703 182.2
[M+H-H2O]+ 435.93113 196.3
[M+HCOO]- 497.93207 207.7
[M+CH3COO]- 511.94772 218.2
[M+Na-2H]- 473.90854 198.2
[M]+ 452.93332 208.7
[M]- 452.93442 208.7
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

patents stripe