CID 3059527

2,3,4,7,8,9-hexahydro-8-phenyl-5h-pyrrolo(1,2-a)(1,3)diazepin-5-one

Structural Information

Molecular Formula
C14H16N2O
SMILES
C1CC(=O)N2CC(CC2=NC1)C3=CC=CC=C3
InChI
InChI=1S/C14H16N2O/c17-14-7-4-8-15-13-9-12(10-16(13)14)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKey
OVILYMJTVOEALW-UHFFFAOYSA-N
Compound name
8-phenyl-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,3]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.12627 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.13355 150.9
[M+Na]+ 251.11549 156.7
[M-H]- 227.11899 156.5
[M+NH4]+ 246.16009 167.6
[M+K]+ 267.08943 156.0
[M+H-H2O]+ 211.12353 142.7
[M+HCOO]- 273.12447 168.8
[M+CH3COO]- 287.14012 162.0
[M+Na-2H]- 249.10094 154.2
[M]+ 228.12572 144.8
[M]- 228.12682 144.8
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.