CID 10730702

210989-11-0

Structural Information

Molecular Formula

C₁₃H₁₉NO₃S

SMILES

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

InChI

InChI=1S/C13H19NO3S/c1-13(2,3)17-12(15)14-18(4,16)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3

InChIKey

OIDNAHBXZSVKNM-UHFFFAOYSA-N

Compound name

tert-butyl N-(benzyl-methyl-oxo-lambda6-sulfanylidene)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.10855 Da
Monoisotopic Mass: 3.1
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]+	270.115826	161.8
[M+Na]+	292.097768	168.5
[M-H]-	268.101274	166.7
[M+NH4]+	287.142373	179.2
[M+K]+	308.071708	166.5
[M+H-H2O]+	252.105810	155.4
[M+HCOO]-	314.106751	179.4
[M+CH3COO]-	328.122401	197.0
[M+Na-2H]-	290.083216	166.2
[M]+	269.10800142	166.6
[M]-	269.10909858	166.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.