CID 79567

Propanamide, 3,3'-thiobis-

Structural Information

Molecular Formula

C₆H₁₂N₂O₂S

SMILES

C(CSCCC(=O)N)C(=O)N

InChI

InChI=1S/C6H12N2O2S/c7-5(9)1-3-11-4-2-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)

InChIKey

GNAYFTGREAJJLY-UHFFFAOYSA-N

Compound name

3-(3-amino-3-oxopropyl)sulfanylpropanamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 93
Patents: 176.06195 Da
Monoisotopic Mass: -1.4
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]+	177.069226	138.0
[M+Na]+	199.051168	143.2
[M-H]-	175.054674	137.0
[M+NH4]+	194.095773	157.1
[M+K]+	215.025108	141.4
[M+H-H2O]+	159.059210	131.9
[M+HCOO]-	221.060151	155.6
[M+CH3COO]-	235.075801	183.3
[M+Na-2H]-	197.036616	137.7
[M]+	176.06140142	137.7
[M]-	176.06249858	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe