CID 239726

1-benzyl-1,4-diazepan-5-one

Structural Information

Molecular Formula
C12H16N2O
SMILES
C1CN(CCNC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C12H16N2O/c15-12-6-8-14(9-7-13-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,13,15)
InChIKey
DKNOPZCYIDBMNY-UHFFFAOYSA-N
Compound name
1-benzyl-1,4-diazepan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

88
Patents

204.12627 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.13355 144.4
[M+Na]+ 227.11549 148.1
[M-H]- 203.11899 147.2
[M+NH4]+ 222.16009 158.4
[M+K]+ 243.08943 148.6
[M+H-H2O]+ 187.12353 136.0
[M+HCOO]- 249.12447 160.8
[M+CH3COO]- 263.14012 154.5
[M+Na-2H]- 225.10094 149.0
[M]+ 204.12572 135.9
[M]- 204.12682 135.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe