CID 68674

Spiroxepin

Structural Information

Molecular Formula

C₁₉H₂₁NO₃

SMILES

CN(C)CC1COC2(O1)C3=CC=CC=C3COC4=CC=CC=C24

InChI

InChI=1S/C19H21NO3/c1-20(2)11-15-13-22-19(23-15)16-8-4-3-7-14(16)12-21-18-10-6-5-9-17(18)19/h3-10,15H,11-13H2,1-2H3

InChIKey

CMEBTCWURHMCEE-UHFFFAOYSA-N

Compound name

N,N-dimethyl-1-spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 28
Patents: 311.15213 Da
Monoisotopic Mass: 2.5
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]+	312.159406	170.9
[M+Na]+	334.141348	177.2
[M-H]-	310.144854	182.3
[M+NH4]+	329.185953	187.0
[M+K]+	350.115288	179.7
[M+H-H2O]+	294.149390	165.3
[M+HCOO]-	356.150331	188.3
[M+CH3COO]-	370.165981	182.5
[M+Na-2H]-	332.126796	177.5
[M]+	311.15158142	170.9
[M]-	311.15267858	170.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe