CID 213863

Pyrrolo(3,2,1-jk)(1,4)benzodiazepin-4(3h)-one, 6,7-dihydro-1-phenyl-

Structural Information

Molecular Formula
C17H14N2O
SMILES
C1CN2C(=O)CN=C(C3=CC=CC1=C32)C4=CC=CC=C4
InChI
InChI=1S/C17H14N2O/c20-15-11-18-16(12-5-2-1-3-6-12)14-8-4-7-13-9-10-19(15)17(13)14/h1-8H,9-11H2
InChIKey
DMBFAKKWMRMRJD-UHFFFAOYSA-N
Compound name
9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

262.11063 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.117906 161.3
[M+Na]+ 285.099848 169.6
[M-H]- 261.103354 168.0
[M+NH4]+ 280.144453 178.4
[M+K]+ 301.073788 167.0
[M+H-H2O]+ 245.107890 153.6
[M+HCOO]- 307.108831 179.6
[M+CH3COO]- 321.124481 172.7
[M+Na-2H]- 283.085296 166.3
[M]+ 262.11008142 158.6
[M]- 262.11117858 158.6
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