CID 54411190

146374-45-0

Structural Information

Molecular Formula

C₁₂H₁₇NO₂S

SMILES

CC(C)(C)OC(=O)NC1=CC(=CC=C1)SC

InChI

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

InChIKey

VUGRLMLROJKVEC-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-methylsulfanylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 239.098 Da
Monoisotopic Mass: 3.5
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	161.4
[M-H]-	238.09072	158.5
[M+NH4]+	257.13182	173.0
[M+K]+	278.06116	159.0
[M+H-H2O]+	222.09526	148.6
[M+HCOO]-	284.09620	172.0
[M+CH3COO]-	298.11185	192.4
[M+Na-2H]-	260.07267	157.4
[M]+	239.09745	158.2
[M]-	239.09855	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe