CID 27968

Hooker hrs-1667

Structural Information

Molecular Formula

C₁₂H₁₇NO₂S

SMILES

CNC(=O)OC1=CC=CC=C1CCCSC

InChI

InChI=1S/C12H17NO2S/c1-13-12(14)15-11-8-4-3-6-10(11)7-5-9-16-2/h3-4,6,8H,5,7,9H2,1-2H3,(H,13,14)

InChIKey

NBUCQPQCJZGMQW-UHFFFAOYSA-N

Compound name

[2-(3-methylsulfanylpropyl)phenyl] N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 239.098 Da
Monoisotopic Mass: 2.4
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	154.5
[M+Na]+	262.08722	165.0
[M+NH4]+	257.13182	162.4
[M+K]+	278.06116	156.6
[M-H]-	238.09072	156.7
[M+Na-2H]-	260.07267	159.7
[M]+	239.09745	156.9
[M]-	239.09855	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe