CID 13853358

90047-53-3

Structural Information

Molecular Formula

C₁₁H₁₅NO

SMILES

COC1=CC=CC2=C1CCNCC2

InChI

InChI=1S/C11H15NO/c1-13-11-4-2-3-9-5-7-12-8-6-10(9)11/h2-4,12H,5-8H2,1H3

InChIKey

XLOJPRJMBDTXTC-UHFFFAOYSA-N

Compound name

6-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 177.11537 Da
Monoisotopic Mass: 1.8
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]+	178.12265	134.9
[M+Na]+	200.10459	139.9
[M-H]-	176.10809	137.4
[M+NH4]+	195.14919	152.9
[M+K]+	216.07853	140.9
[M+H-H2O]+	160.11263	129.4
[M+HCOO]-	222.11357	152.8
[M+CH3COO]-	236.12922	146.6
[M+Na-2H]-	198.09004	141.9
[M]+	177.11482	129.0
[M]-	177.11592	129.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe