CID 158664

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

Structural Information

Molecular Formula
C14H8Cl2F3N3O4
SMILES
CN(C1=C(C=C(C=C1)Cl)Cl)C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C14H8Cl2F3N3O4/c1-20(11-3-2-7(15)4-10(11)16)13-9(14(17,18)19)5-8(21(23)24)6-12(13)22(25)26/h2-6H,1H3
InChIKey
CRMFHYMPUSLXJK-UHFFFAOYSA-N
Compound name
N-(2,4-dichlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

408.9844 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.99168 183.9
[M+Na]+ 431.97362 190.7
[M-H]- 407.97712 186.9
[M+NH4]+ 427.01822 194.0
[M+K]+ 447.94756 178.4
[M+H-H2O]+ 391.98166 184.4
[M+HCOO]- 453.98260 196.6
[M+CH3COO]- 467.99825 214.5
[M+Na-2H]- 429.95907 188.4
[M]+ 408.98385 182.7
[M]- 408.98495 182.7
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