CID 16775938

1-(3-methoxybenzoyl)-1,4-diazepane

Structural Information

Molecular Formula
C13H18N2O2
SMILES
COC1=CC=CC(=C1)C(=O)N2CCCNCC2
InChI
InChI=1S/C13H18N2O2/c1-17-12-5-2-4-11(10-12)13(16)15-8-3-6-14-7-9-15/h2,4-5,10,14H,3,6-9H2,1H3
InChIKey
MAHXDCGMPNUTIR-UHFFFAOYSA-N
Compound name
1,4-diazepan-1-yl-(3-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.13683 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.14411 153.6
[M+Na]+ 257.12605 162.9
[M+NH4]+ 252.17065 159.8
[M+K]+ 273.09999 158.8
[M-H]- 233.12955 155.0
[M+Na-2H]- 255.11150 159.4
[M]+ 234.13628 155.1
[M]- 234.13738 155.1
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.