CID 3071510

137460-58-3

Structural Information

Molecular Formula
C21H22O4
SMILES
CCCCCCOC1=CC2=C(C=C1)C(=O)C(=CO2)OC3=CC=CC=C3
InChI
InChI=1S/C21H22O4/c1-2-3-4-8-13-23-17-11-12-18-19(14-17)24-15-20(21(18)22)25-16-9-6-5-7-10-16/h5-7,9-12,14-15H,2-4,8,13H2,1H3
InChIKey
VKVHGBWCULITLM-UHFFFAOYSA-N
Compound name
7-hexoxy-3-phenoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1518 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.159076 180.2
[M+Na]+ 361.141018 187.9
[M-H]- 337.144524 188.2
[M+NH4]+ 356.185623 193.4
[M+K]+ 377.114958 184.7
[M+H-H2O]+ 321.149060 170.9
[M+HCOO]- 383.150001 201.9
[M+CH3COO]- 397.165651 211.6
[M+Na-2H]- 359.126466 186.1
[M]+ 338.15125142 187.0
[M]- 338.15234858 187.0
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.