CID 14387624

4-methyl-7-(oxiran-2-ylmethoxy)-2h-chromen-2-one

Structural Information

Molecular Formula

C₁₃H₁₂O₄

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)OCC3CO3

InChI

InChI=1S/C13H12O4/c1-8-4-13(14)17-12-5-9(2-3-11(8)12)15-6-10-7-16-10/h2-5,10H,6-7H2,1H3

InChIKey

RKTDLLDEZCGFKQ-UHFFFAOYSA-N

Compound name

4-methyl-7-(oxiran-2-ylmethoxy)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 232.07356 Da
Monoisotopic Mass: 1.9
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]+	233.080836	148.4
[M+Na]+	255.062778	160.5
[M-H]-	231.066284	159.0
[M+NH4]+	250.107383	160.6
[M+K]+	271.036718	159.8
[M+H-H2O]+	215.070820	141.2
[M+HCOO]-	277.071761	170.6
[M+CH3COO]-	291.087411	193.5
[M+Na-2H]-	253.048226	157.4
[M]+	232.07301142	157.0
[M]-	232.07410858	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe