CID 3455688

32952-47-9

Structural Information

Molecular Formula
C17H15N3O
SMILES
C1C(C2C(=N1)NC3=CC=CC=C3NC2=O)C4=CC=CC=C4
InChI
InChI=1S/C17H15N3O/c21-17-15-12(11-6-2-1-3-7-11)10-18-16(15)19-13-8-4-5-9-14(13)20-17/h1-9,12,15H,10H2,(H,18,19)(H,20,21)
InChIKey
BBPHKRQZUUTHKD-UHFFFAOYSA-N
Compound name
3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1,5]benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

277.12152 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.128796 165.7
[M+Na]+ 300.110738 173.3
[M-H]- 276.114244 169.2
[M+NH4]+ 295.155343 179.3
[M+K]+ 316.084678 169.2
[M+H-H2O]+ 260.118780 156.9
[M+HCOO]- 322.119721 179.8
[M+CH3COO]- 336.135371 175.1
[M+Na-2H]- 298.096186 169.6
[M]+ 277.12097142 158.5
[M]- 277.12206858 158.5
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

patents stripe