CID 158663

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

Structural Information

Molecular Formula
C14H7Cl2F4N3O4
SMILES
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C=C(C=C2Cl)F)Cl
InChI
InChI=1S/C14H7Cl2F4N3O4/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
XSMMXGDPVSNUEZ-UHFFFAOYSA-N
Compound name
N-(2,6-dichloro-4-fluorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.97498 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.98226 185.3
[M+Na]+ 449.96420 193.0
[M-H]- 425.96770 187.3
[M+NH4]+ 445.00880 194.9
[M+K]+ 465.93814 180.4
[M+H-H2O]+ 409.97224 185.1
[M+HCOO]- 471.97318 197.0
[M+CH3COO]- 485.98883 218.3
[M+Na-2H]- 447.94965 188.9
[M]+ 426.97443 183.4
[M]- 426.97553 183.4
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.