CID 14003483

L-alpha-amino-omega-methyl-1-caprolactam

Structural Information

Molecular Formula

C₇H₁₄N₂O

SMILES

CN1CCCC[C@@H](C1=O)N

InChI

InChI=1S/C7H14N2O/c1-9-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3/t6-/m0/s1

InChIKey

GSUTYTQBQFQORF-LURJTMIESA-N

Compound name

(3S)-3-amino-1-methylazepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 142.11061 Da
Monoisotopic Mass: -0.3
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]+	143.11789	126.0
[M+Na]+	165.09983	130.5
[M-H]-	141.10333	128.7
[M+NH4]+	160.14443	144.5
[M+K]+	181.07377	134.0
[M+H-H2O]+	125.10787	119.8
[M+HCOO]-	187.10881	145.6
[M+CH3COO]-	201.12446	178.6
[M+Na-2H]-	163.08528	130.0
[M]+	142.11006	118.2
[M]-	142.11116	118.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe