CID 5321539

Suberenone

Structural Information

Molecular Formula

C₁₄H₁₂O₄

SMILES

CC(=O)/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC

InChI

InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+

InChIKey

GSVYFPMXLIFUDJ-ONEGZZNKSA-N

Compound name

7-methoxy-6-[(E)-3-oxobut-1-enyl]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 244.07356 Da
Monoisotopic Mass: 2.0
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]+	245.080836	149.7
[M+Na]+	267.062778	159.7
[M-H]-	243.066284	155.6
[M+NH4]+	262.107383	167.3
[M+K]+	283.036718	157.9
[M+H-H2O]+	227.070820	143.3
[M+HCOO]-	289.071761	172.0
[M+CH3COO]-	303.087411	193.4
[M+Na-2H]-	265.048226	156.2
[M]+	244.07301142	155.0
[M]-	244.07410858	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe