CID 21133161

Emeramide

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂S₂

SMILES

C1=CC(=CC(=C1)C(=O)NCCS)C(=O)NCCS

InChI

InChI=1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)

InChIKey

JUTBAVRYDAKVGQ-UHFFFAOYSA-N

Compound name

1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 7
References: 477
Patents: 284.0653 Da
Monoisotopic Mass: 1.1
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]+	285.07258	162.0
[M+Na]+	307.05452	166.8
[M-H]-	283.05802	164.5
[M+NH4]+	302.09912	177.5
[M+K]+	323.02846	161.8
[M+H-H2O]+	267.06256	154.5
[M+HCOO]-	329.06350	174.6
[M+CH3COO]-	343.07915	202.2
[M+Na-2H]-	305.03997	161.8
[M]+	284.06475	164.4
[M]-	284.06585	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe