CID 3011812

1-heptanone, 7-[4-(4-ethyl-4,5-dihydro-2-oxazolyl)phenoxy]-1-(5-methyl-2-thienyl)-

Structural Information

Molecular Formula
C23H29NO3S
SMILES
CCC1COC(=N1)C2=CC=C(C=C2)OCCCCCCC(=O)C3=CC=C(S3)C
InChI
InChI=1S/C23H29NO3S/c1-3-19-16-27-23(24-19)18-10-12-20(13-11-18)26-15-7-5-4-6-8-21(25)22-14-9-17(2)28-22/h9-14,19H,3-8,15-16H2,1-2H3
InChIKey
FXYLTQQLWSKVJF-UHFFFAOYSA-N
Compound name
7-[4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.18683 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.19411 199.8
[M+Na]+ 422.17605 205.9
[M-H]- 398.17955 209.0
[M+NH4]+ 417.22065 212.6
[M+K]+ 438.14999 202.1
[M+H-H2O]+ 382.18409 192.1
[M+HCOO]- 444.18503 215.7
[M+CH3COO]- 458.20068 220.5
[M+Na-2H]- 420.16150 194.1
[M]+ 399.18628 207.4
[M]- 399.18738 207.4
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.