CID 12267346

Trigoforin

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

CC1=CC2=C(C=C1)C(=C(C(=O)O2)C)C

InChI

InChI=1S/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3

InChIKey

KAFSSZHADPCOBG-UHFFFAOYSA-N

Compound name

3,4,7-trimethylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 27
Patents: 188.08372 Da
Monoisotopic Mass: 2.6
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]+	189.090996	135.6
[M+Na]+	211.072938	147.4
[M-H]-	187.076444	142.3
[M+NH4]+	206.117543	156.3
[M+K]+	227.046878	145.6
[M+H-H2O]+	171.080980	130.2
[M+HCOO]-	233.081921	158.9
[M+CH3COO]-	247.097571	185.7
[M+Na-2H]-	209.058386	143.8
[M]+	188.08317142	139.9
[M]-	188.08426858	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe