CID 3011814

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

Structural Information

Molecular Formula
C21H25NO3S
SMILES
CC1=CC=C(S1)C(=O)CCCCCCOC2=CC=C(C=C2)C3=NCCO3
InChI
InChI=1S/C21H25NO3S/c1-16-7-12-20(26-16)19(23)6-4-2-3-5-14-24-18-10-8-17(9-11-18)21-22-13-15-25-21/h7-12H,2-6,13-15H2,1H3
InChIKey
KQFDWKWOZBMALP-UHFFFAOYSA-N
Compound name
7-[4-(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

371.15552 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.16280 191.0
[M+Na]+ 394.14474 197.2
[M-H]- 370.14824 200.2
[M+NH4]+ 389.18934 204.7
[M+K]+ 410.11868 193.9
[M+H-H2O]+ 354.15278 183.4
[M+HCOO]- 416.15372 207.7
[M+CH3COO]- 430.16937 213.5
[M+Na-2H]- 392.13019 187.0
[M]+ 371.15497 197.5
[M]- 371.15607 197.5
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.