CID 5271685

Chembl434040

Structural Information

Molecular Formula
C18H20Br2N2O3
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Br)C3=NCCO3)Br
InChI
InChI=1S/C18H20Br2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3
InChIKey
QZFDBQIUHFXBCW-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dibromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

469.98407 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.99135 186.5
[M+Na]+ 492.97329 196.3
[M-H]- 468.97679 197.1
[M+NH4]+ 488.01789 199.0
[M+K]+ 508.94723 183.9
[M+H-H2O]+ 452.98133 193.7
[M+HCOO]- 514.98227 200.2
[M+CH3COO]- 528.99792 226.0
[M+Na-2H]- 490.95874 187.8
[M]+ 469.98352 224.9
[M]- 469.98462 224.9
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