CID 91979311

Dtxsid80896721

Structural Information

Molecular Formula
C11H14F7NO3
SMILES
CCC(C)OC(=O)[C@@H](C)NC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H14F7NO3/c1-4-5(2)22-7(20)6(3)19-8(21)9(12,13)10(14,15)11(16,17)18/h5-6H,4H2,1-3H3,(H,19,21)/t5?,6-/m1/s1
InChIKey
BJEXEPYIVRVXQT-PRJDIBJQSA-N
Compound name
butan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

341.08618 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09346 166.2
[M+Na]+ 364.07540 172.0
[M-H]- 340.07890 157.5
[M+NH4]+ 359.12000 179.0
[M+K]+ 380.04934 171.3
[M+H-H2O]+ 324.08344 156.1
[M+HCOO]- 386.08438 174.7
[M+CH3COO]- 400.10003 213.2
[M+Na-2H]- 362.06085 165.3
[M]+ 341.08563 157.8
[M]- 341.08673 157.8
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.