CID 20119539

1-(1,4-diazepan-1-yl)-3-(4-methoxyphenyl)propan-1-one

Structural Information

Molecular Formula
C15H22N2O2
SMILES
COC1=CC=C(C=C1)CCC(=O)N2CCCNCC2
InChI
InChI=1S/C15H22N2O2/c1-19-14-6-3-13(4-7-14)5-8-15(18)17-11-2-9-16-10-12-17/h3-4,6-7,16H,2,5,8-12H2,1H3
InChIKey
LWZMXXWBUPTQIN-UHFFFAOYSA-N
Compound name
1-(1,4-diazepan-1-yl)-3-(4-methoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.16812 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.17540 159.8
[M+Na]+ 285.15734 162.1
[M-H]- 261.16084 162.3
[M+NH4]+ 280.20194 171.6
[M+K]+ 301.13128 163.2
[M+H-H2O]+ 245.16538 150.9
[M+HCOO]- 307.16632 174.7
[M+CH3COO]- 321.18197 194.4
[M+Na-2H]- 283.14279 161.9
[M]+ 262.16757 153.1
[M]- 262.16867 153.1
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.