CID 456199

Pretomanid

Structural Information

Molecular Formula
C14H12F3N3O5
SMILES
C1[C@@H](COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1
InChIKey
ZLHZLMOSPGACSZ-NSHDSACASA-N
Compound name
(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

317
References

772
Patents

359.0729 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.08018 169.3
[M+Na]+ 382.06212 178.1
[M+NH4]+ 377.10672 172.9
[M+K]+ 398.03606 178.8
[M-H]- 358.06562 168.4
[M+Na-2H]- 380.04757 171.8
[M]+ 359.07235 169.8
[M]- 359.07345 169.8
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