CID 12236517

4-methyl-1,4-diazepan-2-one

Structural Information

Molecular Formula
C6H12N2O
SMILES
CN1CCCNC(=O)C1
InChI
InChI=1S/C6H12N2O/c1-8-4-2-3-7-6(9)5-8/h2-5H2,1H3,(H,7,9)
InChIKey
AIRVCSGEUIGZQP-UHFFFAOYSA-N
Compound name
4-methyl-1,4-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

128.09496 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.102236 122.3
[M+Na]+ 151.084178 126.9
[M-H]- 127.087684 122.6
[M+NH4]+ 146.128783 139.6
[M+K]+ 167.058118 129.7
[M+H-H2O]+ 111.092220 115.3
[M+HCOO]- 173.093161 139.2
[M+CH3COO]- 187.108811 170.9
[M+Na-2H]- 149.069626 127.7
[M]+ 128.09441142 114.2
[M]- 128.09550858 114.2
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