CID 65837

Midesteine

Structural Information

Molecular Formula

C₁₂H₁₃NO₃S₃

SMILES

CC(C(=O)NC1CCSC1=O)SC(=O)C2=CC=CS2

InChI

InChI=1S/C12H13NO3S3/c1-7(19-12(16)9-3-2-5-17-9)10(14)13-8-4-6-18-11(8)15/h2-3,5,7-8H,4,6H2,1H3,(H,13,14)

InChIKey

MKTVMEMIKNBVHI-UHFFFAOYSA-N

Compound name

S-[1-oxo-1-[(2-oxothiolan-3-yl)amino]propan-2-yl] thiophene-2-carbothioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 203
Patents: 315.00577 Da
Monoisotopic Mass: 2.7
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]+	316.01305	168.0
[M+Na]+	337.99499	172.8
[M+NH4]+	333.03959	175.1
[M+K]+	353.96893	167.3
[M-H]-	313.99849	169.5
[M+Na-2H]-	335.98044	169.2
[M]+	315.00522	169.9
[M]-	315.00632	169.9

Literature stripe

literature stripe

Patent stripe

patents stripe