CID 5316525

Demethylsuberosin

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C

InChI

InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3

InChIKey

FIDUIAPDSKSUGO-UHFFFAOYSA-N

Compound name

7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 9
References: 105
Patents: 230.0943 Da
Monoisotopic Mass: 3.5
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]+	231.101576	148.8
[M+Na]+	253.083518	158.3
[M-H]-	229.087024	153.4
[M+NH4]+	248.128123	166.5
[M+K]+	269.057458	155.5
[M+H-H2O]+	213.091560	142.9
[M+HCOO]-	275.092501	169.2
[M+CH3COO]-	289.108151	189.6
[M+Na-2H]-	251.068966	154.8
[M]+	230.09375142	151.5
[M]-	230.09484858	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe