CID 58035967

1158958-92-9

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₂S₂

SMILES

CC(C(=O)OC)SC(=S)N(C)C1=CC=NC=C1

InChI

InChI=1S/C11H14N2O2S2/c1-8(10(14)15-3)17-11(16)13(2)9-4-6-12-7-5-9/h4-8H,1-3H3

InChIKey

LOGGAKBRSDSFSB-UHFFFAOYSA-N

Compound name

methyl 2-[methyl(pyridin-4-yl)carbamothioyl]sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 223
Patents: 270.04968 Da
Monoisotopic Mass: 2.1
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]+	271.05696	158.4
[M+Na]+	293.03890	164.0
[M-H]-	269.04240	161.5
[M+NH4]+	288.08350	174.1
[M+K]+	309.01284	161.3
[M+H-H2O]+	253.04694	150.9
[M+HCOO]-	315.04788	168.9
[M+CH3COO]-	329.06353	199.4
[M+Na-2H]-	291.02435	157.3
[M]+	270.04913	162.2
[M]-	270.05023	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe