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]+ 235.144106 151.3
[M+Na]+ 257.126048 154.3
[M-H]- 233.129554 154.1
[M+NH4]+ 252.170653 164.2
[M+K]+ 273.099988 155.9
[M+H-H2O]+ 217.134090 142.7
[M+HCOO]- 279.135031 166.7
[M+CH3COO]- 293.150681 188.8
[M+Na-2H]- 255.111496 154.3
[M]+ 234.13628142 143.9
[M]- 234.13737858 143.9
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.