CID 5273056

[5-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]isoxazol-3-yl]methyl methanesulfinate

Structural Information

Molecular Formula
C19H23N3O5S
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)COS(=O)C)C)C3=NOC(=N3)C
InChI
InChI=1S/C19H23N3O5S/c1-12-8-15(19-20-14(3)26-22-19)9-13(2)18(12)24-7-5-6-17-10-16(21-27-17)11-25-28(4)23/h8-10H,5-7,11H2,1-4H3
InChIKey
UUOZHANRPSKBFR-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]methyl methanesulfinate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.13583 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.14311 194.4
[M+Na]+ 428.12505 205.5
[M-H]- 404.12855 203.9
[M+NH4]+ 423.16965 203.5
[M+K]+ 444.09899 203.9
[M+H-H2O]+ 388.13309 186.6
[M+HCOO]- 450.13403 211.3
[M+CH3COO]- 464.14968 220.6
[M+Na-2H]- 426.11050 191.2
[M]+ 405.13528 208.2
[M]- 405.13638 208.2
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

No patent data available for this compound.