CID 66970349

2126163-44-6

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

COC(=O)C1=CC2=C(C=C1)NCCCC2

InChI

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

InChIKey

VBECDLULMQOODI-UHFFFAOYSA-N

Compound name

methyl 2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 205.11028 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]+	206.11756	141.3
[M+Na]+	228.09950	145.9
[M-H]-	204.10300	143.8
[M+NH4]+	223.14410	158.1
[M+K]+	244.07344	147.4
[M+H-H2O]+	188.10754	135.6
[M+HCOO]-	250.10848	158.3
[M+CH3COO]-	264.12413	184.7
[M+Na-2H]-	226.08495	146.7
[M]+	205.10973	135.8
[M]-	205.11083	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe