CID 515420

Chembl142770

Structural Information

Molecular Formula
C20H22Cl2N2O3
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NC(=C(O3)C)C)Cl
InChI
InChI=1S/C20H22Cl2N2O3/c1-12-9-16(27-24-12)7-5-4-6-8-25-19-17(21)10-15(11-18(19)22)20-23-13(2)14(3)26-20/h9-11H,4-8H2,1-3H3
InChIKey
KHKYMFCWPBMGMT-UHFFFAOYSA-N
Compound name
2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-4,5-dimethyl-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

408.10074 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.10802 198.5
[M+Na]+ 431.08996 210.6
[M-H]- 407.09346 207.3
[M+NH4]+ 426.13456 209.6
[M+K]+ 447.06390 205.6
[M+H-H2O]+ 391.09800 190.2
[M+HCOO]- 453.09894 210.7
[M+CH3COO]- 467.11459 221.5
[M+Na-2H]- 429.07541 196.0
[M]+ 408.10019 211.5
[M]- 408.10129 211.5
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

patents stripe