CID 5271223

105639-04-1

Structural Information

Molecular Formula

C₁₈H₂₁BrN₂O₃

SMILES

CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Br

InChI

InChI=1S/C18H21BrN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3

InChIKey

PKMTXOUBFKIDRI-UHFFFAOYSA-N

Compound name

5-[5-[2-bromo-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: 1
References: 3
Patents: 392.07355 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	393.08083	187.1
[M+Na]+	415.06277	197.5
[M-H]-	391.06627	197.9
[M+NH4]+	410.10737	200.8
[M+K]+	431.03671	188.6
[M+H-H2O]+	375.07081	185.4
[M+HCOO]-	437.07175	205.5
[M+CH3COO]-	451.08740	213.3
[M+Na-2H]-	413.04822	188.6
[M]+	392.07300	210.9
[M]-	392.07410	210.9

Literature stripe

literature stripe

Patent stripe

patents stripe