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

19
Patents

156.12627 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.133546 131.1
[M+Na]+ 179.115488 133.9
[M-H]- 155.118994 130.8
[M+NH4]+ 174.160093 147.1
[M+K]+ 195.089428 136.6
[M+H-H2O]+ 139.123530 123.6
[M+HCOO]- 201.124471 146.5
[M+CH3COO]- 215.140121 175.7
[M+Na-2H]- 177.100936 135.1
[M]+ 156.12572142 122.7
[M]- 156.12681858 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