CID 55270130

Methyl azepane-4-carboxylate hydrochloride

Structural Information

Molecular Formula

C₈H₁₅NO₂

SMILES

COC(=O)C1CCCNCC1

InChI

InChI=1S/C8H15NO2/c1-11-8(10)7-3-2-5-9-6-4-7/h7,9H,2-6H2,1H3

InChIKey

BFCUJOACQSXTBK-UHFFFAOYSA-N

Compound name

methyl azepane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 157.11028 Da
Monoisotopic Mass: 0.5
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]+	158.11756	129.6
[M+Na]+	180.09950	132.1
[M-H]-	156.10300	130.7
[M+NH4]+	175.14410	146.8
[M+K]+	196.07344	135.6
[M+H-H2O]+	140.10754	123.6
[M+HCOO]-	202.10848	146.4
[M+CH3COO]-	216.12413	175.0
[M+Na-2H]-	178.08495	133.6
[M]+	157.10973	122.0
[M]-	157.11083	122.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe