CID 15008682

N-(2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide

Structural Information

Molecular Formula
C12H4F11N3O6
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
InChI
InChI=1S/C12H4F11N3O6/c13-8(10(16,17)18,32-12(22,23)9(14,15)11(19,20)21)7(27)24-5-2-1-4(25(28)29)3-6(5)26(30)31/h1-3H,(H,24,27)
InChIKey
NVOHYTMPHXLVPF-UHFFFAOYSA-N
Compound name
N-(2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

494.99243 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.99971 191.9
[M+Na]+ 517.98165 199.9
[M-H]- 493.98515 204.9
[M+NH4]+ 513.02625 203.9
[M+K]+ 533.95559 202.2
[M+H-H2O]+ 477.98969 171.7
[M+HCOO]- 539.99063 210.8
[M+CH3COO]- 554.00628 223.4
[M+Na-2H]- 515.96710 188.1
[M]+ 494.99188 180.5
[M]- 494.99298 180.5
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