CID 10041933

Sumacetamol

Structural Information

Molecular Formula

C₁₅H₂₀N₂O₄S

SMILES

CC(=O)NC1=CC=C(C=C1)OC(=O)C(CCSC)NC(=O)C

InChI

InChI=1S/C15H20N2O4S/c1-10(18)16-12-4-6-13(7-5-12)21-15(20)14(8-9-22-3)17-11(2)19/h4-7,14H,8-9H2,1-3H3,(H,16,18)(H,17,19)

InChIKey

GDRGOYFISYGSHQ-UHFFFAOYSA-N

Compound name

(4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 56
Patents: 324.11438 Da
Monoisotopic Mass: 1.2
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]+	325.121656	176.6
[M+Na]+	347.103598	179.7
[M-H]-	323.107104	179.3
[M+NH4]+	342.148203	190.0
[M+K]+	363.077538	177.6
[M+H-H2O]+	307.111640	168.6
[M+HCOO]-	369.112581	192.9
[M+CH3COO]-	383.128231	211.4
[M+Na-2H]-	345.089046	174.5
[M]+	324.11383142	180.3
[M]-	324.11492858	180.3

Literature stripe

literature stripe

Patent stripe

patents stripe