CID 4605830

10337-90-3

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)OC(C)C(=O)C

InChI

InChI=1S/C14H14O4/c1-8-6-14(16)18-13-7-11(4-5-12(8)13)17-10(3)9(2)15/h4-7,10H,1-3H3

InChIKey

VEHSZAAJWDVJMS-UHFFFAOYSA-N

Compound name

4-methyl-7-(3-oxobutan-2-yloxy)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 246.0892 Da
Monoisotopic Mass: 2.4
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	150.9
[M+Na]+	269.07842	160.2
[M-H]-	245.08192	156.8
[M+NH4]+	264.12302	168.4
[M+K]+	285.05236	159.5
[M+H-H2O]+	229.08646	144.6
[M+HCOO]-	291.08740	172.0
[M+CH3COO]-	305.10305	195.8
[M+Na-2H]-	267.06387	156.2
[M]+	246.08865	156.3
[M]-	246.08975	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe