CID 13853348

17639-46-2

Structural Information

Molecular Formula

C₁₁H₁₅NO

SMILES

COC1=CC2=C(CCNCC2)C=C1

InChI

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

InChIKey

VWLWWBQMNIAARP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 250
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]+	178.122646	134.9
[M+Na]+	200.104588	139.9
[M-H]-	176.108094	137.4
[M+NH4]+	195.149193	152.9
[M+K]+	216.078528	140.9
[M+H-H2O]+	160.112630	129.4
[M+HCOO]-	222.113571	152.8
[M+CH3COO]-	236.129221	146.6
[M+Na-2H]-	198.090036	141.9
[M]+	177.11482142	129.0
[M]-	177.11591858	129.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe