CID 158668

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

Structural Information

Molecular Formula
C14H8ClF4N3O4
SMILES
CN(C1=C(C=C(C=C1)F)Cl)C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C14H8ClF4N3O4/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
NVAWFPRCXPKLTB-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-fluorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

393.01395 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.02123 178.3
[M+Na]+ 416.00317 185.6
[M-H]- 392.00667 181.2
[M+NH4]+ 411.04777 188.7
[M+K]+ 431.97711 173.5
[M+H-H2O]+ 376.01121 177.1
[M+HCOO]- 438.01215 195.0
[M+CH3COO]- 452.02780 213.2
[M+Na-2H]- 413.98862 183.6
[M]+ 393.01340 174.6
[M]- 393.01450 174.6
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