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]+ 221.12847 147.3
[M+Na]+ 243.11041 151.8
[M-H]- 219.11391 150.4
[M+NH4]+ 238.15501 161.0
[M+K]+ 259.08435 153.1
[M+H-H2O]+ 203.11845 138.9
[M+HCOO]- 265.11939 163.9
[M+CH3COO]- 279.13504 186.9
[M+Na-2H]- 241.09586 151.2
[M]+ 220.12064 140.5
[M]- 220.12174 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.