CID 28819670

4-(4-methoxyphenyl)-1,4-diazepan-2-one

Structural Information

Molecular Formula
C12H16N2O2
SMILES
COC1=CC=C(C=C1)N2CCCNC(=O)C2
InChI
InChI=1S/C12H16N2O2/c1-16-11-5-3-10(4-6-11)14-8-2-7-13-12(15)9-14/h3-6H,2,7-9H2,1H3,(H,13,15)
InChIKey
KKOAKZDZAWZPEG-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-1,4-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.12119 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.128466 147.3
[M+Na]+ 243.110408 151.8
[M-H]- 219.113914 150.4
[M+NH4]+ 238.155013 161.0
[M+K]+ 259.084348 153.1
[M+H-H2O]+ 203.118450 138.9
[M+HCOO]- 265.119391 163.9
[M+CH3COO]- 279.135041 186.9
[M+Na-2H]- 241.095856 151.2
[M]+ 220.12064142 140.5
[M]- 220.12173858 140.5
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.