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
7
Annotation Hits

319
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 173.7
[M+Na]+ 382.06212 180.4
[M-H]- 358.06562 175.6
[M+NH4]+ 377.10672 183.8
[M+K]+ 398.03606 174.2
[M+H-H2O]+ 342.07016 167.1
[M+HCOO]- 404.07110 188.9
[M+CH3COO]- 418.08675 204.8
[M+Na-2H]- 380.04757 180.8
[M]+ 359.07235 171.1
[M]- 359.07345 171.1
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