CID 6481699

Benzyl[?]one

Structural Information

Molecular Formula
C20H15NO3
SMILES
C1C2=CC3=C4C(=C2OCN1CC5=CC=CC=C5)C=CC=C4C(=O)O3
InChI
InChI=1S/C20H15NO3/c22-20-16-8-4-7-15-18(16)17(24-20)9-14-11-21(12-23-19(14)15)10-13-5-2-1-3-6-13/h1-9H,10-12H2
InChIKey
KNZPMXULEZQRSB-UHFFFAOYSA-N
Compound name
5-benzyl-3,10-dioxa-5-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,7,9(16),12,14-pentaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1052 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.11248 170.6
[M+Na]+ 340.09442 179.4
[M-H]- 316.09792 179.1
[M+NH4]+ 335.13902 185.7
[M+K]+ 356.06836 175.9
[M+H-H2O]+ 300.10246 161.8
[M+HCOO]- 362.10340 186.0
[M+CH3COO]- 376.11905 182.0
[M+Na-2H]- 338.07987 176.5
[M]+ 317.10465 172.8
[M]- 317.10575 172.8
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.