CID 54683990

Clocoumarol

Structural Information

Molecular Formula

C₂₁H₂₁ClO₃

SMILES

CCCC(C1=CC=C(C=C1)CCCl)C2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C21H21ClO3/c1-2-5-16(15-10-8-14(9-11-15)12-13-22)19-20(23)17-6-3-4-7-18(17)25-21(19)24/h3-4,6-11,16,23H,2,5,12-13H2,1H3

InChIKey

XEBSDNCEYSPGIU-UHFFFAOYSA-N

Compound name

3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 156
Patents: 356.11792 Da
Monoisotopic Mass: 5.0
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]+	357.125196	183.9
[M+Na]+	379.107138	192.7
[M-H]-	355.110644	190.8
[M+NH4]+	374.151743	196.9
[M+K]+	395.081078	187.0
[M+H-H2O]+	339.115180	176.3
[M+HCOO]-	401.116121	198.3
[M+CH3COO]-	415.131771	212.8
[M+Na-2H]-	377.092586	186.9
[M]+	356.11737142	189.7
[M]-	356.11846858	189.7

Literature stripe

literature stripe

Patent stripe

patents stripe