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

50
Patents

128.09496 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.10224 123.6
[M+Na]+ 151.08418 127.8
[M-H]- 127.08768 122.6
[M+NH4]+ 146.12878 140.2
[M+K]+ 167.05812 129.8
[M+H-H2O]+ 111.09222 116.8
[M+HCOO]- 173.09316 139.1
[M+CH3COO]- 187.10881 168.5
[M+Na-2H]- 149.06963 128.5
[M]+ 128.09441 113.7
[M]- 128.09551 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