CID 209782

20380-97-6

Structural Information

Molecular Formula

C₁₃H₁₅Cl₂NO₃

SMILES

C1=CC(=C(C=C1C(=O)CCC(=O)NCCCO)Cl)Cl

InChI

InChI=1S/C13H15Cl2NO3/c14-10-3-2-9(8-11(10)15)12(18)4-5-13(19)16-6-1-7-17/h2-3,8,17H,1,4-7H2,(H,16,19)

InChIKey

GRFXQBDJLYRHGA-UHFFFAOYSA-N

Compound name

4-(3,4-dichlorophenyl)-N-(3-hydroxypropyl)-4-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 303.0429 Da
Monoisotopic Mass: 1.7
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]+	304.05018	164.4
[M+Na]+	326.03212	171.9
[M-H]-	302.03562	166.0
[M+NH4]+	321.07672	180.1
[M+K]+	342.00606	166.0
[M+H-H2O]+	286.04016	160.1
[M+HCOO]-	348.04110	176.9
[M+CH3COO]-	362.05675	201.6
[M+Na-2H]-	324.01757	165.4
[M]+	303.04235	168.8
[M]-	303.04345	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe