CID 57657826

1027730-26-2

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₃S

SMILES

CC(C)(C)OC(=O)NC1=CC=C(C=C1)S(=N)(=O)C

InChI

InChI=1S/C12H18N2O3S/c1-12(2,3)17-11(15)14-9-5-7-10(8-6-9)18(4,13)16/h5-8,13H,1-4H3,(H,14,15)

InChIKey

HCRWLMDDRIMPLO-UHFFFAOYSA-N

Compound name

tert-butyl N-[4-(methylsulfonimidoyl)phenyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 270.10382 Da
Monoisotopic Mass: 3.3
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]+	271.111096	160.6
[M+Na]+	293.093038	167.0
[M-H]-	269.096544	164.3
[M+NH4]+	288.137643	177.0
[M+K]+	309.066978	164.3
[M+H-H2O]+	253.101080	154.4
[M+HCOO]-	315.102021	177.8
[M+CH3COO]-	329.117671	198.4
[M+Na-2H]-	291.078486	165.0
[M]+	270.10327142	162.7
[M]-	270.10436858	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe