CID 14259051

Anisocoumarin b

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

CC(=CCOC1=CC(=C2C=CC(=O)OC2=C1)O)C

InChI

InChI=1S/C14H14O4/c1-9(2)5-6-17-10-7-12(15)11-3-4-14(16)18-13(11)8-10/h3-5,7-8,15H,6H2,1-2H3

InChIKey

HOULBXRCMJRUKO-UHFFFAOYSA-N

Compound name

5-hydroxy-7-(3-methylbut-2-enoxy)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 246.0892 Da
Monoisotopic Mass: 3.0
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]+	247.09648	151.9
[M+Na]+	269.07842	161.2
[M-H]-	245.08192	156.4
[M+NH4]+	264.12302	168.9
[M+K]+	285.05236	159.1
[M+H-H2O]+	229.08646	145.7
[M+HCOO]-	291.08740	172.5
[M+CH3COO]-	305.10305	191.8
[M+Na-2H]-	267.06387	157.9
[M]+	246.08865	156.1
[M]-	246.08975	156.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.