CID 6481702

1-phenylethyl[?]one

Structural Information

Molecular Formula
C21H17NO3
SMILES
CC(C1=CC=CC=C1)N2CC3=CC4=C5C(=C3OC2)C=CC=C5C(=O)O4
InChI
InChI=1S/C21H17NO3/c1-13(14-6-3-2-4-7-14)22-11-15-10-18-19-16(20(15)24-12-22)8-5-9-17(19)21(23)25-18/h2-10,13H,11-12H2,1H3
InChIKey
HXAFCOXKWGFNLI-UHFFFAOYSA-N
Compound name
5-(1-phenylethyl)-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

331.12085 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12813 175.9
[M+Na]+ 354.11007 183.8
[M-H]- 330.11357 184.3
[M+NH4]+ 349.15467 190.3
[M+K]+ 370.08401 180.7
[M+H-H2O]+ 314.11811 167.1
[M+HCOO]- 376.11905 189.9
[M+CH3COO]- 390.13470 186.7
[M+Na-2H]- 352.09552 180.1
[M]+ 331.12030 177.8
[M]- 331.12140 177.8
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.