CID 6481701

(4-methoxyphenyl)methyl[?]one

Structural Information

Molecular Formula
C21H17NO4
SMILES
COC1=CC=C(C=C1)CN2CC3=CC4=C5C(=C3OC2)C=CC=C5C(=O)O4
InChI
InChI=1S/C21H17NO4/c1-24-15-7-5-13(6-8-15)10-22-11-14-9-18-19-16(20(14)25-12-22)3-2-4-17(19)21(23)26-18/h2-9H,10-12H2,1H3
InChIKey
OTCZECIZDKFMEX-UHFFFAOYSA-N
Compound name
5-[(4-methoxyphenyl)methyl]-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

347.11575 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.123026 179.2
[M+Na]+ 370.104968 188.0
[M-H]- 346.108474 187.8
[M+NH4]+ 365.149573 193.2
[M+K]+ 386.078908 185.2
[M+H-H2O]+ 330.113010 170.2
[M+HCOO]- 392.113951 194.2
[M+CH3COO]- 406.129601 190.2
[M+Na-2H]- 368.090416 184.0
[M]+ 347.11520142 183.5
[M]- 347.11629858 183.5
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

No patent data available for this compound.