CID 3040429

Brn 2284890

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂S

SMILES

CC(C)(C#N)SC1=CC=CC=C1OC(=O)NC

InChI

InChI=1S/C12H14N2O2S/c1-12(2,8-13)17-10-7-5-4-6-9(10)16-11(15)14-3/h4-7H,1-3H3,(H,14,15)

InChIKey

PXBUQFACPNYYJB-UHFFFAOYSA-N

Compound name

[2-(2-cyanopropan-2-ylsulfanyl)phenyl] N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.0776 Da
Monoisotopic Mass: 1.9
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]+	251.084876	164.2
[M+Na]+	273.066818	172.8
[M-H]-	249.070324	167.9
[M+NH4]+	268.111423	180.1
[M+K]+	289.040758	170.3
[M+H-H2O]+	233.074860	151.5
[M+HCOO]-	295.075801	178.2
[M+CH3COO]-	309.091451	205.2
[M+Na-2H]-	271.052266	166.2
[M]+	250.07705142	162.2
[M]-	250.07814858	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.