CID 20113821

1-(1,4-diazepan-1-yl)-2-phenoxyethan-1-one

Structural Information

Molecular Formula
C13H18N2O2
SMILES
C1CNCCN(C1)C(=O)COC2=CC=CC=C2
InChI
InChI=1S/C13H18N2O2/c16-13(15-9-4-7-14-8-10-15)11-17-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
InChIKey
MVYWUEOILJVYOM-UHFFFAOYSA-N
Compound name
1-(1,4-diazepan-1-yl)-2-phenoxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.13683 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.14411 151.4
[M+Na]+ 257.12605 153.5
[M-H]- 233.12955 153.7
[M+NH4]+ 252.17065 163.9
[M+K]+ 273.09999 154.9
[M+H-H2O]+ 217.13409 142.5
[M+HCOO]- 279.13503 166.8
[M+CH3COO]- 293.15068 187.8
[M+Na-2H]- 255.11150 155.1
[M]+ 234.13628 143.6
[M]- 234.13738 143.6
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

No patent data available for this compound.