CID 46897926

Samt-247

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃S

SMILES

CC(=O)SC1=CC=CC=C1C(=O)NCCC(=O)N

InChI

InChI=1S/C12H14N2O3S/c1-8(15)18-10-5-3-2-4-9(10)12(17)14-7-6-11(13)16/h2-5H,6-7H2,1H3,(H2,13,16)(H,14,17)

InChIKey

UNACIIIRYSLSOD-UHFFFAOYSA-N

Compound name

S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 5
Patents: 266.0725 Da
Monoisotopic Mass: 0.3
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]+	267.07978	160.3
[M+Na]+	289.06172	165.3
[M-H]-	265.06522	163.0
[M+NH4]+	284.10632	176.0
[M+K]+	305.03566	162.3
[M+H-H2O]+	249.06976	153.0
[M+HCOO]-	311.07070	177.8
[M+CH3COO]-	325.08635	199.4
[M+Na-2H]-	287.04717	159.5
[M]+	266.07195	161.3
[M]-	266.07305	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe