CID 53212895

2138509-39-2

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

COC1=CC=CC2=C1OCCNC2

InChI

InChI=1S/C10H13NO2/c1-12-9-4-2-3-8-7-11-5-6-13-10(8)9/h2-4,11H,5-7H2,1H3

InChIKey

MMGSSGIIFHIFJD-UHFFFAOYSA-N

Compound name

9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 179.09464 Da
Monoisotopic Mass: 1.0
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]+	180.10192	132.8
[M+Na]+	202.08386	138.3
[M-H]-	178.08736	136.1
[M+NH4]+	197.12846	149.5
[M+K]+	218.05780	140.9
[M+H-H2O]+	162.09190	127.1
[M+HCOO]-	224.09284	150.4
[M+CH3COO]-	238.10849	144.9
[M+Na-2H]-	200.06931	141.1
[M]+	179.09409	128.6
[M]-	179.09519	128.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe