CID 19177873

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-n-(4-nitrophenyl)heptanamide

Structural Information

Molecular Formula
C13H5F13N2O3
SMILES
C1=CC(=CC=C1NC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C13H5F13N2O3/c14-8(15,7(29)27-5-1-3-6(4-2-5)28(30)31)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H,(H,27,29)
InChIKey
ZVYZWOLDZMWXAQ-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-nitrophenyl)heptanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

484.00925 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.01653 175.9
[M+Na]+ 506.99847 185.4
[M-H]- 483.00197 186.1
[M+NH4]+ 502.04307 186.2
[M+K]+ 522.97241 187.8
[M+H-H2O]+ 467.00651 172.8
[M+HCOO]- 529.00745 196.9
[M+CH3COO]- 543.02310 229.5
[M+Na-2H]- 504.98392 173.7
[M]+ 484.00870 168.6
[M]- 484.00980 168.6
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.