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]+ 348.12303 179.2
[M+Na]+ 370.10497 188.0
[M-H]- 346.10847 187.8
[M+NH4]+ 365.14957 193.2
[M+K]+ 386.07891 185.2
[M+H-H2O]+ 330.11301 170.2
[M+HCOO]- 392.11395 194.2
[M+CH3COO]- 406.12960 190.2
[M+Na-2H]- 368.09042 184.0
[M]+ 347.11520 183.5
[M]- 347.11630 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.