CID 158442

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

Structural Information

Molecular Formula
C14H8BrF4N3O4
SMILES
CN(C1=C(C=C(C=C1)F)Br)C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C14H8BrF4N3O4/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
UQJRDKPMKLSZTA-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-fluorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

436.96344 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.97072 189.6
[M+Na]+ 459.95266 198.8
[M-H]- 435.95616 195.0
[M+NH4]+ 454.99726 201.1
[M+K]+ 475.92660 179.7
[M+H-H2O]+ 419.96070 191.3
[M+HCOO]- 481.96164 207.8
[M+CH3COO]- 495.97729 217.5
[M+Na-2H]- 457.93811 195.1
[M]+ 436.96289 202.3
[M]- 436.96399 202.3
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