CID 60707887

1-acetyl-1,4-diazepan-5-one

Structural Information

Molecular Formula
C7H12N2O2
SMILES
CC(=O)N1CCC(=O)NCC1
InChI
InChI=1S/C7H12N2O2/c1-6(10)9-4-2-7(11)8-3-5-9/h2-5H2,1H3,(H,8,11)
InChIKey
VBHHQCFPKDZJGQ-UHFFFAOYSA-N
Compound name
1-acetyl-1,4-diazepan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

156.08987 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.09715 128.1
[M+Na]+ 179.07909 132.5
[M-H]- 155.08259 128.4
[M+NH4]+ 174.12369 144.3
[M+K]+ 195.05303 135.6
[M+H-H2O]+ 139.08713 121.0
[M+HCOO]- 201.08807 144.2
[M+CH3COO]- 215.10372 175.0
[M+Na-2H]- 177.06454 132.0
[M]+ 156.08932 120.5
[M]- 156.09042 120.5
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