CID 15954774

3-methyl-5-{5-[4-(2-thiazolidinyl)phenoxy]pentyl}-isoxazole

Structural Information

Molecular Formula
C18H22N2O2S
SMILES
CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3N=CCS3
InChI
InChI=1S/C18H22N2O2S/c1-14-13-17(22-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-23-18/h6-10,13,18H,2-5,11-12H2,1H3
InChIKey
ZLHWYJXDLYCVAV-UHFFFAOYSA-N
Compound name
5-[5-[4-(2,5-dihydro-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.1402 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14748 177.3
[M+Na]+ 353.12942 185.2
[M-H]- 329.13292 185.6
[M+NH4]+ 348.17402 191.7
[M+K]+ 369.10336 182.0
[M+H-H2O]+ 313.13746 169.3
[M+HCOO]- 375.13840 194.5
[M+CH3COO]- 389.15405 188.6
[M+Na-2H]- 351.11487 175.4
[M]+ 330.13965 183.2
[M]- 330.14075 183.2
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.