CID 40268

Brn 2286393

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂S

SMILES

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

InChI

InChI=1S/C12H14N2O2S/c1-9(7-8-13)17-11-6-4-3-5-10(11)16-12(15)14-2/h3-6,9H,7H2,1-2H3,(H,14,15)

InChIKey

ZNSBJLNCKAUMAU-UHFFFAOYSA-N

Compound name

[2-(1-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: 1.6
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	161.5
[M+Na]+	273.066818	169.6
[M-H]-	249.070324	165.0
[M+NH4]+	268.111423	177.2
[M+K]+	289.040758	167.0
[M+H-H2O]+	233.074860	148.4
[M+HCOO]-	295.075801	176.0
[M+CH3COO]-	309.091451	205.7
[M+Na-2H]-	271.052266	162.1
[M]+	250.07705142	159.5
[M]-	250.07814858	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.