CID 163773

N-(2,4-dinitrophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarboxamide

Structural Information

Molecular Formula
C13H4F11N3O5
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC(=O)C2(C(C(C(C(C2(F)F)(F)F)(F)F)(F)F)(F)F)F
InChI
InChI=1S/C13H4F11N3O5/c14-8(7(28)25-5-2-1-4(26(29)30)3-6(5)27(31)32)9(15,16)11(19,20)13(23,24)12(21,22)10(8,17)18/h1-3H,(H,25,28)
InChIKey
ZEISQELFDVREFM-UHFFFAOYSA-N
Compound name
N-(2,4-dinitrophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

490.99753 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.00481 169.1
[M+Na]+ 513.98675 181.6
[M-H]- 489.99025 164.2
[M+NH4]+ 509.03135 185.2
[M+K]+ 529.96069 171.3
[M+H-H2O]+ 473.99479 168.2
[M+HCOO]- 535.99573 179.8
[M+CH3COO]- 550.01138 225.4
[M+Na-2H]- 511.97220 176.8
[M]+ 490.99698 155.7
[M]- 490.99808 155.7
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