CID 158661

N-(3,4-difluorophenyl)-n-methyl-2,4-dinitro-6-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C14H8F5N3O4
SMILES
CN(C1=CC(=C(C=C1)F)F)C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C14H8F5N3O4/c1-20(7-2-3-10(15)11(16)5-7)13-9(14(17,18)19)4-8(21(23)24)6-12(13)22(25)26/h2-6H,1H3
InChIKey
WCBFYSWJMZRNIZ-UHFFFAOYSA-N
Compound name
N-(3,4-difluorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

377.0435 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.05078 173.2
[M+Na]+ 400.03272 180.5
[M-H]- 376.03622 175.4
[M+NH4]+ 395.07732 183.5
[M+K]+ 416.00666 169.2
[M+H-H2O]+ 360.04076 170.0
[M+HCOO]- 422.04170 193.2
[M+CH3COO]- 436.05735 212.4
[M+Na-2H]- 398.01817 178.7
[M]+ 377.04295 165.8
[M]- 377.04405 165.8
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