CID 513076

1-(3-chloro-4-methyl-phenyl)-5-[4-(4,5-dihydrooxazol-2-yl)phenoxy]pentan-1-one

Structural Information

Molecular Formula
C21H22ClNO3
SMILES
CC1=C(C=C(C=C1)C(=O)CCCCOC2=CC=C(C=C2)C3=NCCO3)Cl
InChI
InChI=1S/C21H22ClNO3/c1-15-5-6-17(14-19(15)22)20(24)4-2-3-12-25-18-9-7-16(8-10-18)21-23-11-13-26-21/h5-10,14H,2-4,11-13H2,1H3
InChIKey
SGFVIZWBWVKHSD-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-methylphenyl)-5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.1288 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13608 189.6
[M+Na]+ 394.11802 196.7
[M-H]- 370.12152 198.2
[M+NH4]+ 389.16262 201.4
[M+K]+ 410.09196 191.7
[M+H-H2O]+ 354.12606 180.4
[M+HCOO]- 416.12700 205.1
[M+CH3COO]- 430.14265 214.8
[M+Na-2H]- 392.10347 189.2
[M]+ 371.12825 195.2
[M]- 371.12935 195.2
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.