CID 54682330

3-benzyl-4,7-dihydroxy-chromen-2-one

Structural Information

Molecular Formula
C16H12O4
SMILES
C1=CC=C(C=C1)CC2=C(C3=C(C=C(C=C3)O)OC2=O)O
InChI
InChI=1S/C16H12O4/c17-11-6-7-12-14(9-11)20-16(19)13(15(12)18)8-10-4-2-1-3-5-10/h1-7,9,17-18H,8H2
InChIKey
BXJDYFRFXORWII-UHFFFAOYSA-N
Compound name
3-benzyl-4,7-dihydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.07355 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08083 157.1
[M+Na]+ 291.06277 167.2
[M-H]- 267.06627 163.9
[M+NH4]+ 286.10737 172.2
[M+K]+ 307.03671 163.5
[M+H-H2O]+ 251.07081 149.8
[M+HCOO]- 313.07175 177.6
[M+CH3COO]- 327.08740 169.8
[M+Na-2H]- 289.04822 164.3
[M]+ 268.07300 159.2
[M]- 268.07410 159.2
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.