CID 4872981

Sternbin

Structural Information

Molecular Formula

C₁₆H₁₄O₆

SMILES

COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)O)O

InChI

InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3

InChIKey

DSAJORLEPQBKDA-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1213
Patents: 302.07904 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.08632	165.0
[M+Na]+	325.06826	174.0
[M-H]-	301.07176	170.4
[M+NH4]+	320.11286	178.2
[M+K]+	341.04220	171.5
[M+H-H2O]+	285.07630	157.9
[M+HCOO]-	347.07724	181.4
[M+CH3COO]-	361.09289	199.2
[M+Na-2H]-	323.05371	168.8
[M]+	302.07849	166.4
[M]-	302.07959	166.4

Literature stripe

literature stripe

Patent stripe

patents stripe