CID 3011815

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

Structural Information

Molecular Formula
C20H22ClNO3S
SMILES
CC1CN=C(O1)C2=CC(=C(C=C2)OCCCCC(=O)C3=CC=C(S3)C)Cl
InChI
InChI=1S/C20H22ClNO3S/c1-13-12-22-20(25-13)15-7-8-18(16(21)11-15)24-10-4-3-5-17(23)19-9-6-14(2)26-19/h6-9,11,13H,3-5,10,12H2,1-2H3
InChIKey
JZPOWAAQVPTGRT-UHFFFAOYSA-N
Compound name
5-[2-chloro-4-(5-methyl-4,5-dihydro-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

391.1009 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10818 194.6
[M+Na]+ 414.09012 203.5
[M-H]- 390.09362 204.7
[M+NH4]+ 409.13472 208.9
[M+K]+ 430.06406 198.9
[M+H-H2O]+ 374.09816 188.1
[M+HCOO]- 436.09910 206.8
[M+CH3COO]- 450.11475 216.5
[M+Na-2H]- 412.07557 189.2
[M]+ 391.10035 203.7
[M]- 391.10145 203.7
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.