CID 137465182

Bay-2666605

Structural Information

Molecular Formula
C17H12F4N2O2
SMILES
C[C@H]1C(=NNC(=O)O1)C2=CC(=C(C=C2)C3=CC=C(C=C3)F)C(F)(F)F
InChI
InChI=1S/C17H12F4N2O2/c1-9-15(22-23-16(24)25-9)11-4-7-13(14(8-11)17(19,20)21)10-2-5-12(18)6-3-10/h2-9H,1H3,(H,23,24)/t9-/m0/s1
InChIKey
JNTJTCXFIXNXDV-VIFPVBQESA-N
Compound name
(6S)-5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

37
Patents

352.0835 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09078 181.1
[M+Na]+ 375.07272 190.9
[M-H]- 351.07622 182.8
[M+NH4]+ 370.11732 189.3
[M+K]+ 391.04666 184.8
[M+H-H2O]+ 335.08076 167.8
[M+HCOO]- 397.08170 192.2
[M+CH3COO]- 411.09735 210.5
[M+Na-2H]- 373.05817 182.5
[M]+ 352.08295 174.6
[M]- 352.08405 174.6
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