CID 6483572

Chembl218974

Structural Information

Molecular Formula
C14H12F3N3O5
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C14H12F3N3O5/c1-13(7-19-6-11(20(21)22)18-12(19)25-13)8-23-9-2-4-10(5-3-9)24-14(15,16)17/h2-6H,7-8H2,1H3/t13-/m1/s1
InChIKey
GPWIINYCHXCGQH-CYBMUJFWSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

15
Patents

359.0729 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.08018 172.2
[M+Na]+ 382.06212 180.6
[M-H]- 358.06562 175.2
[M+NH4]+ 377.10672 186.4
[M+K]+ 398.03606 175.0
[M+H-H2O]+ 342.07016 167.6
[M+HCOO]- 404.07110 189.8
[M+CH3COO]- 418.08675 203.9
[M+Na-2H]- 380.04757 179.6
[M]+ 359.07235 172.2
[M]- 359.07345 172.2
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