CID 26776

5-methoxy-2-((2-piperidinoethyl)thio)benzoxazole hydrochloride

Structural Information

Molecular Formula

C₁₅H₂₀N₂O₂S

SMILES

COC1=CC2=C(C=C1)OC(=N2)SCCN3CCCCC3

InChI

InChI=1S/C15H20N2O2S/c1-18-12-5-6-14-13(11-12)16-15(19-14)20-10-9-17-7-3-2-4-8-17/h5-6,11H,2-4,7-10H2,1H3

InChIKey

KCUXXBVITHEJLU-UHFFFAOYSA-N

Compound name

5-methoxy-2-(2-piperidin-1-ylethylsulfanyl)-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 292.12454 Da
Monoisotopic Mass: 3.5
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]+	293.131816	165.1
[M+Na]+	315.113758	173.2
[M-H]-	291.117264	170.5
[M+NH4]+	310.158363	180.3
[M+K]+	331.087698	170.2
[M+H-H2O]+	275.121800	157.3
[M+HCOO]-	337.122741	179.3
[M+CH3COO]-	351.138391	176.4
[M+Na-2H]-	313.099206	167.3
[M]+	292.12399142	169.0
[M]-	292.12508858	169.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.