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]+ 372.16280 189.0
[M+Na]+ 394.14474 196.9
[M-H]- 370.14824 198.9
[M+NH4]+ 389.18934 205.0
[M+K]+ 410.11868 193.9
[M+H-H2O]+ 354.15278 182.4
[M+HCOO]- 416.15372 205.7
[M+CH3COO]- 430.16937 214.2
[M+Na-2H]- 392.13019 186.0
[M]+ 371.15497 196.4
[M]- 371.15607 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.