CID 165469809

Tert-butyl n-[(3-sulfanylcyclohexyl)methyl]carbamate

Structural Information

Molecular Formula

C₁₂H₂₃NO₂S

SMILES

CC(C)(C)OC(=O)NCC1CCCC(C1)S

InChI

InChI=1S/C12H23NO2S/c1-12(2,3)15-11(14)13-8-9-5-4-6-10(16)7-9/h9-10,16H,4-8H2,1-3H3,(H,13,14)

InChIKey

JKQUYICPJRPHQY-UHFFFAOYSA-N

Compound name

tert-butyl N-[(3-sulfanylcyclohexyl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 245.14494 Da
Monoisotopic Mass: 2.7
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]+	246.152216	158.6
[M+Na]+	268.134158	162.1
[M-H]-	244.137664	161.1
[M+NH4]+	263.178763	176.3
[M+K]+	284.108098	160.5
[M+H-H2O]+	228.142200	152.7
[M+HCOO]-	290.143141	171.5
[M+CH3COO]-	304.158791	193.6
[M+Na-2H]-	266.119606	158.7
[M]+	245.14439142	158.0
[M]-	245.14548858	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.