CID 6483424

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

Structural Information

Molecular Formula
C18H20N2O2S
SMILES
CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NC=CS3
InChI
InChI=1S/C18H20N2O2S/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/h6-10,12-13H,2-5,11H2,1H3
InChIKey
HCLJASLESSIOLN-UHFFFAOYSA-N
Compound name
3-methyl-5-[5-[4-(1,3-thiazol-2-yl)phenoxy]pentyl]-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

328.12454 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13182 175.7
[M+Na]+ 351.11376 185.7
[M-H]- 327.11726 184.8
[M+NH4]+ 346.15836 190.4
[M+K]+ 367.08770 182.0
[M+H-H2O]+ 311.12180 167.7
[M+HCOO]- 373.12274 195.7
[M+CH3COO]- 387.13839 188.1
[M+Na-2H]- 349.09921 175.5
[M]+ 328.12399 184.3
[M]- 328.12509 184.3
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

patents stripe