CID 5273052

Chembl311331

Structural Information

Molecular Formula
C18H21N3O4
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)CO)C)C3=NOC(=N3)C
InChI
InChI=1S/C18H21N3O4/c1-11-7-14(18-19-13(3)24-21-18)8-12(2)17(11)23-6-4-5-16-9-15(10-22)20-25-16/h7-9,22H,4-6,10H2,1-3H3
InChIKey
GBHAGGUZRPQCKF-UHFFFAOYSA-N
Compound name
[5-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2-oxazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1532 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16048 179.9
[M+Na]+ 366.14242 190.6
[M-H]- 342.14592 187.6
[M+NH4]+ 361.18702 190.1
[M+K]+ 382.11636 188.4
[M+H-H2O]+ 326.15046 171.2
[M+HCOO]- 388.15140 200.6
[M+CH3COO]- 402.16705 209.6
[M+Na-2H]- 364.12787 180.4
[M]+ 343.15265 189.2
[M]- 343.15375 189.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.