CID 3011806

1-pentanone, 5-[4-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)phenoxy]-1-(5-methyl-2-thienyl)-

Structural Information

Molecular Formula
C21H25NO3S
SMILES
CC1=CC=C(S1)C(=O)CCCCOC2=CC=C(C=C2)C3=NC(CO3)(C)C
InChI
InChI=1S/C21H25NO3S/c1-15-7-12-19(26-15)18(23)6-4-5-13-24-17-10-8-16(9-11-17)20-22-21(2,3)14-25-20/h7-12H,4-6,13-14H2,1-3H3
InChIKey
FPWRQKINTGJAPZ-UHFFFAOYSA-N
Compound name
5-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.15552 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.162796 189.0
[M+Na]+ 394.144738 196.9
[M-H]- 370.148244 198.9
[M+NH4]+ 389.189343 205.0
[M+K]+ 410.118678 193.9
[M+H-H2O]+ 354.152780 182.4
[M+HCOO]- 416.153721 205.7
[M+CH3COO]- 430.169371 214.2
[M+Na-2H]- 392.130186 186.0
[M]+ 371.15497142 196.4
[M]- 371.15606858 196.4
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.