CID 5273083

Chembl134317

Structural Information

Molecular Formula
C20H21Br2NO4
SMILES
CC(=O)C1=CC=C(O1)CCCCCOC2=C(C=C(C=C2Br)C3=NCCO3)Br
InChI
InChI=1S/C20H21Br2NO4/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
VHKOZSNUSZIFIW-UHFFFAOYSA-N
Compound name
1-[5-[5-[2,6-dibromo-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

0
Patents

496.98373 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.99101 196.9
[M+Na]+ 519.97295 205.7
[M-H]- 495.97645 208.2
[M+NH4]+ 515.01755 209.3
[M+K]+ 535.94689 193.4
[M+H-H2O]+ 479.98099 204.2
[M+HCOO]- 541.98193 210.3
[M+CH3COO]- 555.99758 230.1
[M+Na-2H]- 517.95840 196.4
[M]+ 496.98318 235.3
[M]- 496.98428 235.3
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.