CID 348263

18100-12-4

Structural Information

Molecular Formula

C₁₉H₁₅ClO₃

SMILES

C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CCCC3=CC=C(C=C3)Cl)O

InChI

InChI=1S/C19H15ClO3/c20-13-10-8-12(9-11-13)4-3-7-16-17(21)14-5-1-2-6-15(14)18(22)19(16)23/h1-2,5-6,8-11,21H,3-4,7H2

InChIKey

GISGWVCECYKBPF-UHFFFAOYSA-N

Compound name

3-[3-(4-chlorophenyl)propyl]-4-hydroxynaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 326.07098 Da
Monoisotopic Mass: 4.2
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]+	327.07826	172.9
[M+Na]+	349.06020	183.1
[M-H]-	325.06370	179.6
[M+NH4]+	344.10480	188.7
[M+K]+	365.03414	175.9
[M+H-H2O]+	309.06824	166.0
[M+HCOO]-	371.06918	188.8
[M+CH3COO]-	385.08483	206.7
[M+Na-2H]-	347.04565	176.1
[M]+	326.07043	176.4
[M]-	326.07153	176.4

Literature stripe

literature stripe

Patent stripe

patents stripe