CID 515989

Chembl330683

Structural Information

Molecular Formula
C21H22ClNO2
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H22ClNO2/c1-14-10-18(17-6-4-7-19(22)13-17)11-15(2)21(14)24-9-5-8-20-12-16(3)23-25-20/h4,6-7,10-13H,5,8-9H2,1-3H3
InChIKey
ZWRSTVWYPCEUES-UHFFFAOYSA-N
Compound name
5-[3-[4-(3-chlorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.1339 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14118 186.6
[M+Na]+ 378.12312 196.8
[M-H]- 354.12662 196.2
[M+NH4]+ 373.16772 200.1
[M+K]+ 394.09706 191.1
[M+H-H2O]+ 338.13116 177.9
[M+HCOO]- 400.13210 204.1
[M+CH3COO]- 414.14775 214.7
[M+Na-2H]- 376.10857 186.8
[M]+ 355.13335 194.3
[M]- 355.13445 194.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.