CID 47003162

N,n-dimethyl-1-[(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]formamide

Structural Information

Molecular Formula

C₁₃H₁₅NO₂S

SMILES

CN(C)C(=O)SC1=CC2=C(C=C1)C(=O)CCC2

InChI

InChI=1S/C13H15NO2S/c1-14(2)13(16)17-10-6-7-11-9(8-10)4-3-5-12(11)15/h6-8H,3-5H2,1-2H3

InChIKey

AMZNKLYLFKFXDT-UHFFFAOYSA-N

Compound name

S-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)] N,N-dimethylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 249.08235 Da
Monoisotopic Mass: 2.3
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]+	250.089626	153.5
[M+Na]+	272.071568	159.9
[M-H]-	248.075074	159.0
[M+NH4]+	267.116173	172.7
[M+K]+	288.045508	157.6
[M+H-H2O]+	232.079610	147.1
[M+HCOO]-	294.080551	169.7
[M+CH3COO]-	308.096201	197.7
[M+Na-2H]-	270.057016	155.5
[M]+	249.08180142	155.1
[M]-	249.08289858	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe