CID 54682651

Coumachlor

Structural Information

Molecular Formula

C₁₉H₁₅ClO₄

SMILES

CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3

InChIKey

DEKWZWCFHUABHE-UHFFFAOYSA-N

Compound name

3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 20
References: 3345
Patents: 342.0659 Da
Monoisotopic Mass: 3.3
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]+	343.07318	175.5
[M+Na]+	365.05512	185.0
[M-H]-	341.05862	183.0
[M+NH4]+	360.09972	188.9
[M+K]+	381.02906	180.5
[M+H-H2O]+	325.06316	168.4
[M+HCOO]-	387.06410	190.1
[M+CH3COO]-	401.07975	209.4
[M+Na-2H]-	363.04057	178.7
[M]+	342.06535	181.0
[M]-	342.06645	181.0

Literature stripe

literature stripe

Patent stripe

patents stripe