CID 3011809

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

Structural Information

Molecular Formula
C22H27NO3S
SMILES
CC1COC(=N1)C2=CC=C(C=C2)OCCCCCCC(=O)C3=CC=C(S3)C
InChI
InChI=1S/C22H27NO3S/c1-16-15-26-22(23-16)18-9-11-19(12-10-18)25-14-6-4-3-5-7-20(24)21-13-8-17(2)27-21/h8-13,16H,3-7,14-15H2,1-2H3
InChIKey
YXNDDAGMRCZOGK-UHFFFAOYSA-N
Compound name
7-[4-(4-methyl-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

385.17117 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.17845 195.4
[M+Na]+ 408.16039 201.9
[M-H]- 384.16389 204.8
[M+NH4]+ 403.20499 208.8
[M+K]+ 424.13433 198.4
[M+H-H2O]+ 368.16843 187.9
[M+HCOO]- 430.16937 211.7
[M+CH3COO]- 444.18502 217.6
[M+Na-2H]- 406.14584 190.2
[M]+ 385.17062 202.7
[M]- 385.17172 202.7
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.