CID 30091

20280-93-7

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

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

InChI

InChI=1S/C12H10O3/c1-7-3-4-9-6-10(8(2)13)12(14)15-11(9)5-7/h3-6H,1-2H3

InChIKey

UBRNWFAJPPGJGV-UHFFFAOYSA-N

Compound name

3-acetyl-7-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 202.06299 Da
Monoisotopic Mass: 2.2
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]+	203.070266	138.1
[M+Na]+	225.052208	148.8
[M-H]-	201.055714	144.4
[M+NH4]+	220.096813	157.6
[M+K]+	241.026148	147.4
[M+H-H2O]+	185.060250	132.3
[M+HCOO]-	247.061191	160.7
[M+CH3COO]-	261.076841	186.7
[M+Na-2H]-	223.037656	145.7
[M]+	202.06244142	142.0
[M]-	202.06353858	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe