CID 9885178

Schembl3505854

Structural Information

Molecular Formula
C17H20F3NO4
SMILES
COCC1C2CCC3=C(N2C(=O)O1)C=CC(=C3)OCCCC(F)(F)F
InChI
InChI=1S/C17H20F3NO4/c1-23-10-15-14-5-3-11-9-12(24-8-2-7-17(18,19)20)4-6-13(11)21(14)16(22)25-15/h4,6,9,14-15H,2-3,5,7-8,10H2,1H3
InChIKey
JRCKGKSHLTZMIE-UHFFFAOYSA-N
Compound name
3-(methoxymethyl)-7-(4,4,4-trifluorobutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

359.13443 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.14171 182.1
[M+Na]+ 382.12365 189.9
[M-H]- 358.12715 182.2
[M+NH4]+ 377.16825 196.3
[M+K]+ 398.09759 186.9
[M+H-H2O]+ 342.13169 172.8
[M+HCOO]- 404.13263 193.8
[M+CH3COO]- 418.14828 214.1
[M+Na-2H]- 380.10910 183.9
[M]+ 359.13388 182.6
[M]- 359.13498 182.6
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