CID 199094

3689-97-2

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

CCC(=O)NC(C)CC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C13H17NO3/c1-3-13(15)14-9(2)6-10-4-5-11-12(7-10)17-8-16-11/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,15)

InChIKey

IYYKBCJFAZVSPN-UHFFFAOYSA-N

Compound name

N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 195
Patents: 235.12085 Da
Monoisotopic Mass: 2.4
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]+	236.128126	155.2
[M+Na]+	258.110068	161.1
[M-H]-	234.113574	160.6
[M+NH4]+	253.154673	172.8
[M+K]+	274.084008	161.4
[M+H-H2O]+	218.118110	149.3
[M+HCOO]-	280.119051	175.6
[M+CH3COO]-	294.134701	193.7
[M+Na-2H]-	256.095516	159.9
[M]+	235.12030142	157.8
[M]-	235.12139858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe