CID 101930793

Ns00117110

Structural Information

Molecular Formula

C₁₇H₂₀N₂O₂S

SMILES

CC(C)(C)C1=CC(=CC=C1)OC(=S)N(C)C2=CC=CC(=O)N2

InChI

InChI=1S/C17H20N2O2S/c1-17(2,3)12-7-5-8-13(11-12)21-16(22)19(4)14-9-6-10-15(20)18-14/h5-11H,1-4H3,(H,18,20)

InChIKey

NXGVDGXPNJOHIJ-UHFFFAOYSA-N

Compound name

O-(3-tert-butylphenyl) N-methyl-N-(6-oxo-1H-pyridin-2-yl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 316.12454 Da
Monoisotopic Mass: 4.0
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]+	317.131816	174.1
[M+Na]+	339.113758	181.0
[M-H]-	315.117264	179.7
[M+NH4]+	334.158363	187.6
[M+K]+	355.087698	176.6
[M+H-H2O]+	299.121800	166.1
[M+HCOO]-	361.122741	189.3
[M+CH3COO]-	375.138391	207.1
[M+Na-2H]-	337.099206	175.6
[M]+	316.12399142	176.5
[M]-	316.12508858	176.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.