CID 426817

Nsc202368

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

CN1CCCC(=O)C2=C1C=C(C=C2)OC

InChI

InChI=1S/C12H15NO2/c1-13-7-3-4-12(14)10-6-5-9(15-2)8-11(10)13/h5-6,8H,3-4,7H2,1-2H3

InChIKey

XYELWVXNVKDFBX-UHFFFAOYSA-N

Compound name

8-methoxy-1-methyl-3,4-dihydro-2H-1-benzazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 205.11028 Da
Monoisotopic Mass: 1.9
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]+	206.11756	140.0
[M+Na]+	228.09950	147.0
[M-H]-	204.10300	144.5
[M+NH4]+	223.14410	158.1
[M+K]+	244.07344	148.9
[M+H-H2O]+	188.10754	134.4
[M+HCOO]-	250.10848	159.4
[M+CH3COO]-	264.12413	189.1
[M+Na-2H]-	226.08495	145.7
[M]+	205.10973	137.7
[M]-	205.11083	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe