CID 53424947

1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,5-dinitrobenzene

Structural Information

Molecular Formula
C9H3F7N2O4
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C9H3F7N2O4/c10-7(8(11,12)13,9(14,15)16)4-1-5(17(19)20)3-6(2-4)18(21)22/h1-3H
InChIKey
DKVGVNPCZVNONQ-UHFFFAOYSA-N
Compound name
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,5-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

335.9981 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.00538 154.1
[M+Na]+ 358.98732 162.4
[M-H]- 334.99082 150.0
[M+NH4]+ 354.03192 174.3
[M+K]+ 374.96126 151.7
[M+H-H2O]+ 318.99536 152.6
[M+HCOO]- 380.99630 190.6
[M+CH3COO]- 395.01195 196.4
[M+Na-2H]- 356.97277 164.3
[M]+ 335.99755 142.2
[M]- 335.99865 142.2
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.