CID 10149431

433335-00-3

Structural Information

Molecular Formula

C₁₃H₁₉NO₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)CNC(=O)OC(C)(C)C

InChI

InChI=1S/C13H19NO4S/c1-10-5-7-11(8-6-10)19(16,17)9-14-12(15)18-13(2,3)4/h5-8H,9H2,1-4H3,(H,14,15)

InChIKey

WJECUHBEAHRZPC-UHFFFAOYSA-N

Compound name

tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 285.1035 Da
Monoisotopic Mass: 2.3
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]+	286.110776	164.3
[M+Na]+	308.092718	171.0
[M-H]-	284.096224	168.0
[M+NH4]+	303.137323	180.4
[M+K]+	324.066658	168.7
[M+H-H2O]+	268.100760	158.1
[M+HCOO]-	330.101701	180.5
[M+CH3COO]-	344.117351	198.4
[M+Na-2H]-	306.078166	167.9
[M]+	285.10295142	169.0
[M]-	285.10404858	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe