CID 157311

79930-77-1

Structural Information

Molecular Formula
C15H8F7N3O5
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)OC(C(F)F)(F)F
InChI
InChI=1S/C15H8F7N3O5/c16-13(17)15(21,22)30-9-3-1-7(2-4-9)23-12-10(14(18,19)20)5-8(24(26)27)6-11(12)25(28)29/h1-6,13,23H
InChIKey
WPXFYBKMJQLQMD-UHFFFAOYSA-N
Compound name
2,4-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

443.03522 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.04250 181.9
[M+Na]+ 466.02444 187.7
[M-H]- 442.02794 180.1
[M+NH4]+ 461.06904 196.7
[M+K]+ 481.99838 175.8
[M+H-H2O]+ 426.03248 177.2
[M+HCOO]- 488.03342 210.7
[M+CH3COO]- 502.04907 219.1
[M+Na-2H]- 464.00989 188.6
[M]+ 443.03467 171.1
[M]- 443.03577 171.1
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