CID 15023857

(s)-3-methyl-1,4-diazepan-2-one

Structural Information

Molecular Formula

C₆H₁₂N₂O

SMILES

C[C@H]1C(=O)NCCCN1

InChI

InChI=1S/C6H12N2O/c1-5-6(9)8-4-2-3-7-5/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

InChIKey

PPFMWEFKLWLFKX-YFKPBYRVSA-N

Compound name

(3S)-3-methyl-1,4-diazepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 128.09496 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]+	129.102236	123.6
[M+Na]+	151.084178	127.8
[M-H]-	127.087684	122.6
[M+NH4]+	146.128783	140.2
[M+K]+	167.058118	129.8
[M+H-H2O]+	111.092220	116.8
[M+HCOO]-	173.093161	139.1
[M+CH3COO]-	187.108811	168.5
[M+Na-2H]-	149.069626	128.5
[M]+	128.09441142	113.7
[M]-	128.09550858	113.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe