CID 735451

Oprea1_544706

Structural Information

Molecular Formula

C₁₅H₁₅NO₄S

SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)CSCC3=CC=CO3

InChI

InChI=1S/C15H15NO4S/c17-15(9-21-8-12-2-1-5-18-12)16-7-11-3-4-13-14(6-11)20-10-19-13/h1-6H,7-10H2,(H,16,17)

InChIKey

KPNWEKUIQHZILV-UHFFFAOYSA-N

Compound name

N-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-ylmethylsulfanyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 305.07217 Da
Monoisotopic Mass: 2.1
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]+	306.079446	169.3
[M+Na]+	328.061388	176.6
[M-H]-	304.064894	179.1
[M+NH4]+	323.105993	185.1
[M+K]+	344.035328	176.9
[M+H-H2O]+	288.069430	164.8
[M+HCOO]-	350.070371	187.1
[M+CH3COO]-	364.086021	181.7
[M+Na-2H]-	326.046836	172.1
[M]+	305.07162142	176.1
[M]-	305.07271858	176.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.