CID 5273084

Chembl134325

Structural Information

Molecular Formula
C20H21Cl2NO4
SMILES
CC(=O)C1=CC=C(O1)CCCCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl
InChI
InChI=1S/C20H21Cl2NO4/c1-13(24)18-7-6-15(27-18)5-3-2-4-9-25-19-16(21)11-14(12-17(19)22)20-23-8-10-26-20/h6-7,11-12H,2-5,8-10H2,1H3
InChIKey
UBBGIDOLWLYDDR-UHFFFAOYSA-N
Compound name
1-[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]furan-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

409.08478 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09206 198.4
[M+Na]+ 432.07400 206.8
[M-H]- 408.07750 207.5
[M+NH4]+ 427.11860 209.9
[M+K]+ 448.04794 202.6
[M+H-H2O]+ 392.08204 191.2
[M+HCOO]- 454.08298 208.9
[M+CH3COO]- 468.09863 219.3
[M+Na-2H]- 430.05945 195.0
[M]+ 409.08423 207.8
[M]- 409.08533 207.8
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