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 151.3
[M+Na]+ 257.12605 154.3
[M-H]- 233.12955 154.1
[M+NH4]+ 252.17065 164.2
[M+K]+ 273.09999 155.9
[M+H-H2O]+ 217.13409 142.7
[M+HCOO]- 279.13503 166.7
[M+CH3COO]- 293.15068 188.8
[M+Na-2H]- 255.11150 154.3
[M]+ 234.13628 143.9
[M]- 234.13738 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.