CID 58345941

1096711-96-4

Structural Information

Molecular Formula

C₁₂H₁₇NO₄S

SMILES

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

InChI

InChI=1S/C12H17NO4S/c1-12(2,3)17-11(14)13-9-5-7-10(8-6-9)18(4,15)16/h5-8H,1-4H3,(H,13,14)

InChIKey

YUSSGKRNZSYJPR-UHFFFAOYSA-N

Compound name

tert-butyl N-(4-methylsulfonylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 271.08783 Da
Monoisotopic Mass: 2.0
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]+	272.09511	159.8
[M+Na]+	294.07705	166.9
[M-H]-	270.08055	163.7
[M+NH4]+	289.12165	176.5
[M+K]+	310.05099	164.9
[M+H-H2O]+	254.08509	153.8
[M+HCOO]-	316.08603	176.3
[M+CH3COO]-	330.10168	195.4
[M+Na-2H]-	292.06250	163.9
[M]+	271.08728	164.2
[M]-	271.08838	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe