CID 26606

Acd 7029

Structural Information

Molecular Formula

C₁₂H₁₇NO₂S

SMILES

CC(C)C1=C(C=CC(=C1)OC(=O)NC)SC

InChI

InChI=1S/C12H17NO2S/c1-8(2)10-7-9(15-12(14)13-3)5-6-11(10)16-4/h5-8H,1-4H3,(H,13,14)

InChIKey

COEYNUSLWGVZRD-UHFFFAOYSA-N

Compound name

(4-methylsulfanyl-3-propan-2-ylphenyl) N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 239.098 Da
Monoisotopic Mass: 3.2
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]+	240.10528	154.7
[M+Na]+	262.08722	165.3
[M+NH4]+	257.13182	162.6
[M+K]+	278.06116	157.9
[M-H]-	238.09072	156.8
[M+Na-2H]-	260.07267	159.4
[M]+	239.09745	157.2
[M]-	239.09855	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe