CID 16776172

1-(1,4-diazepan-1-yl)propan-1-one

Structural Information

Molecular Formula
C8H16N2O
SMILES
CCC(=O)N1CCCNCC1
InChI
InChI=1S/C8H16N2O/c1-2-8(11)10-6-3-4-9-5-7-10/h9H,2-7H2,1H3
InChIKey
BFOKZEUBUDXELO-UHFFFAOYSA-N
Compound name
1-(1,4-diazepan-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

156.12627 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.13355 131.1
[M+Na]+ 179.11549 133.9
[M-H]- 155.11899 130.8
[M+NH4]+ 174.16009 147.1
[M+K]+ 195.08943 136.6
[M+H-H2O]+ 139.12353 123.6
[M+HCOO]- 201.12447 146.5
[M+CH3COO]- 215.14012 175.7
[M+Na-2H]- 177.10094 135.1
[M]+ 156.12572 122.7
[M]- 156.12682 122.7
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