CID 53722673

Schembl6260269

Structural Information

Molecular Formula
C12H11F15N2O
SMILES
CNCCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H11F15N2O/c1-28-3-2-4-29-5(30)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h28H,2-4H2,1H3,(H,29,30)
InChIKey
CIHUQYRKXMQLDI-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(methylamino)propyl]octanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

484.06317 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.070446 172.7
[M+Na]+ 507.052388 181.2
[M-H]- 483.055894 181.4
[M+NH4]+ 502.096993 180.1
[M+K]+ 523.026328 186.2
[M+H-H2O]+ 467.060430 162.2
[M+HCOO]- 529.061371 188.3
[M+CH3COO]- 543.077021 239.9
[M+Na-2H]- 505.037836 170.8
[M]+ 484.06262142 167.1
[M]- 484.06371858 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe