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

98
Patents

128.09496 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.10224 122.3
[M+Na]+ 151.08418 126.9
[M-H]- 127.08768 122.6
[M+NH4]+ 146.12878 139.6
[M+K]+ 167.05812 129.7
[M+H-H2O]+ 111.09222 115.3
[M+HCOO]- 173.09316 139.2
[M+CH3COO]- 187.10881 170.9
[M+Na-2H]- 149.06963 127.7
[M]+ 128.09441 114.2
[M]- 128.09551 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