CID 45117250

7-methyl-1,4-diazepan-5-one

Structural Information

Molecular Formula
C6H12N2O
SMILES
CC1CC(=O)NCCN1
InChI
InChI=1S/C6H12N2O/c1-5-4-6(9)8-3-2-7-5/h5,7H,2-4H2,1H3,(H,8,9)
InChIKey
BJPCEVKBOAXMAH-UHFFFAOYSA-N
Compound name
7-methyl-1,4-diazepan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

128.09496 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe