CID 4174537

90476-87-2

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₃

SMILES

CC(C(=O)NC1=CC2=C(C=C1)OCO2)Cl

InChI

InChI=1S/C10H10ClNO3/c1-6(11)10(13)12-7-2-3-8-9(4-7)15-5-14-8/h2-4,6H,5H2,1H3,(H,12,13)

InChIKey

YTMODFCWNOUDOG-UHFFFAOYSA-N

Compound name

N-(1,3-benzodioxol-5-yl)-2-chloropropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 227.03493 Da
Monoisotopic Mass: 1.9
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]+	228.042206	148.5
[M+Na]+	250.024148	156.4
[M-H]-	226.027654	154.2
[M+NH4]+	245.068753	167.2
[M+K]+	265.998088	155.5
[M+H-H2O]+	210.032190	143.8
[M+HCOO]-	272.033131	165.2
[M+CH3COO]-	286.048781	188.4
[M+Na-2H]-	248.009596	154.1
[M]+	227.03438142	152.0
[M]-	227.03547858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe