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]+ 157.097146 128.1
[M+Na]+ 179.079088 132.5
[M-H]- 155.082594 128.4
[M+NH4]+ 174.123693 144.3
[M+K]+ 195.053028 135.6
[M+H-H2O]+ 139.087130 121.0
[M+HCOO]- 201.088071 144.2
[M+CH3COO]- 215.103721 175.0
[M+Na-2H]- 177.064536 132.0
[M]+ 156.08932142 120.5
[M]- 156.09041858 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