CID 6483571

Chembl375789

Structural Information

Molecular Formula
C14H12F3N3O4
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C14H12F3N3O4/c1-13(7-19-6-11(20(21)22)18-12(19)24-13)8-23-10-4-2-9(3-5-10)14(15,16)17/h2-6H,7-8H2,1H3/t13-/m1/s1
InChIKey
NSUQKXHODNOQCQ-CYBMUJFWSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.078 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.08528 169.7
[M+Na]+ 366.06722 178.4
[M-H]- 342.07072 172.7
[M+NH4]+ 361.11182 184.7
[M+K]+ 382.04116 172.3
[M+H-H2O]+ 326.07526 165.2
[M+HCOO]- 388.07620 187.2
[M+CH3COO]- 402.09185 201.8
[M+Na-2H]- 364.05267 176.7
[M]+ 343.07745 168.4
[M]- 343.07855 168.4
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

No patent data available for this compound.