CID 5210023

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one

Structural Information

Molecular Formula
C12H11F13N2O
SMILES
CN1CCN(CC1)C(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H11F13N2O/c1-26-2-4-27(5-3-26)6(28)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3
InChIKey
NALAEANMNNNTHF-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

446.06638 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.07366 190.5
[M+Na]+ 469.05560 197.7
[M-H]- 445.05910 176.3
[M+NH4]+ 464.10020 196.2
[M+K]+ 485.02954 193.7
[M+H-H2O]+ 429.06364 174.9
[M+HCOO]- 491.06458 183.9
[M+CH3COO]- 505.08023 228.1
[M+Na-2H]- 467.04105 190.9
[M]+ 446.06583 167.7
[M]- 446.06693 167.7
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

No patent data available for this compound.