CID 93486

Pyributicarb

Structural Information

Molecular Formula

C₁₈H₂₂N₂O₂S

SMILES

CC(C)(C)C1=CC(=CC=C1)OC(=S)N(C)C2=NC(=CC=C2)OC

InChI

InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3

InChIKey

VTRWMTJQBQJKQH-UHFFFAOYSA-N

Compound name

O-(3-tert-butylphenyl) N-(6-methoxypyridin-2-yl)-N-methylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 25134
Patents: 330.1402 Da
Monoisotopic Mass: 5.2
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]+	331.14748	179.0
[M+Na]+	353.12942	185.6
[M-H]-	329.13292	185.9
[M+NH4]+	348.17402	192.7
[M+K]+	369.10336	182.5
[M+H-H2O]+	313.13746	170.4
[M+HCOO]-	375.13840	195.2
[M+CH3COO]-	389.15405	213.2
[M+Na-2H]-	351.11487	180.5
[M]+	330.13965	184.3
[M]-	330.14075	184.3

Literature stripe

literature stripe

Patent stripe

patents stripe