CID 165774225

4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl 1,3-oxazinane-3-carboxylate

Structural Information

Molecular Formula
C14H12F3N3O4
SMILES
C1CN(COC1)C(=O)OC2=CC=C(C=C2)C3=NOC(=N3)C(F)(F)F
InChI
InChI=1S/C14H12F3N3O4/c15-14(16,17)12-18-11(19-24-12)9-2-4-10(5-3-9)23-13(21)20-6-1-7-22-8-20/h2-5H,1,6-8H2
InChIKey
HOPSVRZCXQVDOW-UHFFFAOYSA-N
Compound name
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] 1,3-oxazinane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.078 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.08528 173.4
[M+Na]+ 366.06722 180.6
[M-H]- 342.07072 176.5
[M+NH4]+ 361.11182 180.9
[M+K]+ 382.04116 179.4
[M+H-H2O]+ 326.07526 161.1
[M+HCOO]- 388.07620 184.8
[M+CH3COO]- 402.09185 204.6
[M+Na-2H]- 364.05267 175.6
[M]+ 343.07745 170.2
[M]- 343.07855 170.2
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.