CID 9453

Coroxon

Structural Information

Molecular Formula

C₁₄H₁₆ClO₆P

SMILES

CCOP(=O)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C

InChI

InChI=1S/C14H16ClO6P/c1-4-18-22(17,19-5-2)21-10-6-7-11-9(3)13(15)14(16)20-12(11)8-10/h6-8H,4-5H2,1-3H3

InChIKey

FDYMERLIFOUIRZ-UHFFFAOYSA-N

Compound name

(3-chloro-4-methyl-2-oxochromen-7-yl) diethyl phosphate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 208
Patents: 346.0373 Da
Monoisotopic Mass: 2.8
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]+	347.04458	172.5
[M+Na]+	369.02652	183.4
[M-H]-	345.03002	177.7
[M+NH4]+	364.07112	187.8
[M+K]+	385.00046	181.9
[M+H-H2O]+	329.03456	164.6
[M+HCOO]-	391.03550	194.9
[M+CH3COO]-	405.05115	210.7
[M+Na-2H]-	367.01197	176.8
[M]+	346.03675	185.3
[M]-	346.03785	185.3

Literature stripe

literature stripe

Patent stripe

patents stripe