CID 72942282

Dtxsid80896160

Structural Information

Molecular Formula
C13H10F7NO
SMILES
C1[C@@H](N=C(O1)C(C(C(F)(F)F)(F)F)(F)F)CC2=CC=CC=C2
InChI
InChI=1S/C13H10F7NO/c14-11(15,12(16,17)13(18,19)20)10-21-9(7-22-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m0/s1
InChIKey
QYFVACRNVSGUMV-VIFPVBQESA-N
Compound name
(4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

329.06506 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.07234 165.5
[M+Na]+ 352.05428 174.1
[M-H]- 328.05778 162.7
[M+NH4]+ 347.09888 178.2
[M+K]+ 368.02822 170.6
[M+H-H2O]+ 312.06232 153.3
[M+HCOO]- 374.06326 175.2
[M+CH3COO]- 388.07891 205.5
[M+Na-2H]- 350.03973 169.1
[M]+ 329.06451 156.4
[M]- 329.06561 156.4
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.