CID 6483575

Chembl386262

Structural Information

Molecular Formula
C17H20N4O4S
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCSCC4
InChI
InChI=1S/C17H20N4O4S/c1-17(11-20-10-15(21(22)23)18-16(20)25-17)12-24-14-4-2-13(3-5-14)19-6-8-26-9-7-19/h2-5,10H,6-9,11-12H2,1H3/t17-/m1/s1
InChIKey
NFMAMMXIBCMZBJ-QGZVFWFLSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[(4-thiomorpholin-4-ylphenoxy)methyl]-3H-imidazo[2,1-b][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

376.1205 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.12778 183.3
[M+Na]+ 399.10972 188.5
[M-H]- 375.11322 190.7
[M+NH4]+ 394.15432 195.5
[M+K]+ 415.08366 182.2
[M+H-H2O]+ 359.11776 179.4
[M+HCOO]- 421.11870 195.7
[M+CH3COO]- 435.13435 206.6
[M+Na-2H]- 397.09517 185.9
[M]+ 376.11995 182.5
[M]- 376.12105 182.5
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