CID 13595678

Methyl azepane-2-carboxylate hydrochloride

Structural Information

Molecular Formula

C₈H₁₅NO₂

SMILES

COC(=O)C1CCCCCN1

InChI

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

InChIKey

GVNASBFHUYHYAT-UHFFFAOYSA-N

Compound name

methyl azepane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 87
Patents: 157.11028 Da
Monoisotopic Mass: 0.7
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]+	158.117556	129.6
[M+Na]+	180.099498	132.1
[M-H]-	156.103004	130.7
[M+NH4]+	175.144103	146.8
[M+K]+	196.073438	135.6
[M+H-H2O]+	140.107540	123.6
[M+HCOO]-	202.108481	146.4
[M+CH3COO]-	216.124131	175.0
[M+Na-2H]-	178.084946	133.6
[M]+	157.10973142	122.0
[M]-	157.11082858	122.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe