CID 158667

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

Structural Information

Molecular Formula
C14H7BrF5N3O4
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)F
InChI
InChI=1S/C14H7BrF5N3O4/c1-21(13-9(15)2-6(16)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
IMFMLUSHSVUGJQ-UHFFFAOYSA-N
Compound name
N-(2-bromo-4,6-difluorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

454.954 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.96128 192.9
[M+Na]+ 477.94322 202.9
[M-H]- 453.94672 197.3
[M+NH4]+ 472.98782 203.9
[M+K]+ 493.91716 183.4
[M+H-H2O]+ 437.95126 193.8
[M+HCOO]- 499.95220 210.0
[M+CH3COO]- 513.96785 221.0
[M+Na-2H]- 475.92867 197.2
[M]+ 454.95345 204.7
[M]- 454.95455 204.7
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