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

5
Patents

328.12454 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.131816 175.7
[M+Na]+ 351.113758 185.7
[M-H]- 327.117264 184.8
[M+NH4]+ 346.158363 190.4
[M+K]+ 367.087698 182.0
[M+H-H2O]+ 311.121800 167.7
[M+HCOO]- 373.122741 195.7
[M+CH3COO]- 387.138391 188.1
[M+Na-2H]- 349.099206 175.5
[M]+ 328.12399142 184.3
[M]- 328.12508858 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