CID 215261

35327-73-2

Structural Information

Molecular Formula

C₁₂H₁₆NO

SMILES

C[N+]12CCCCC1OC3=CC=CC=C23

InChI

InChI=1S/C12H16NO/c1-13-9-5-4-8-12(13)14-11-7-3-2-6-10(11)13/h2-3,6-7,12H,4-5,8-9H2,1H3/q+1

InChIKey

BBGGGNWWJLYERG-UHFFFAOYSA-N

Compound name

10-methyl-2,3,4,4a-tetrahydro-1H-pyrido[2,1-b][1,3]benzoxazol-10-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 190.12318 Da
Monoisotopic Mass: 2.6
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]+	191.130456	139.4
[M+Na]+	213.112398	147.0
[M-H]-	189.115904	143.9
[M+NH4]+	208.157003	162.1
[M+K]+	229.086338	139.3
[M+H-H2O]+	173.120440	135.7
[M+HCOO]-	235.121381	156.7
[M+CH3COO]-	249.137031	175.3
[M+Na-2H]-	211.097846	149.6
[M]+	190.12263142	135.8
[M]-	190.12372858	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.