CID 476511

Chembl1944704

Structural Information

Molecular Formula
C14H11F3N4O5
SMILES
C1[C@@H](COC2=NC(=CN21)[N+](=O)[O-])NC(=O)C3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C14H11F3N4O5/c15-14(16,17)26-10-3-1-8(2-4-10)12(22)18-9-5-20-6-11(21(23)24)19-13(20)25-7-9/h1-4,6,9H,5,7H2,(H,18,22)/t9-/m0/s1
InChIKey
XSEMVOCUQUIOJC-VIFPVBQESA-N
Compound name
N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-4-(trifluoromethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

372.06815 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.07543 174.2
[M+Na]+ 395.05737 179.9
[M-H]- 371.06087 176.2
[M+NH4]+ 390.10197 183.3
[M+K]+ 411.03131 173.8
[M+H-H2O]+ 355.06541 167.6
[M+HCOO]- 417.06635 189.7
[M+CH3COO]- 431.08200 209.0
[M+Na-2H]- 393.04282 181.3
[M]+ 372.06760 169.6
[M]- 372.06870 169.6
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