CID 5175343

Benzyl n-(4-(p-tosyloxy)cyclohexyl)carbamate

Structural Information

Molecular Formula

C₂₁H₂₅NO₅S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CCC(CC2)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C21H25NO5S/c1-16-7-13-20(14-8-16)28(24,25)27-19-11-9-18(10-12-19)22-21(23)26-15-17-5-3-2-4-6-17/h2-8,13-14,18-19H,9-12,15H2,1H3,(H,22,23)

InChIKey

CMYNAYOIFBSOQQ-UHFFFAOYSA-N

Compound name

[4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 403.14536 Da
Monoisotopic Mass: 4.1
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]+	404.152636	193.6
[M+Na]+	426.134578	196.5
[M-H]-	402.138084	201.8
[M+NH4]+	421.179183	203.5
[M+K]+	442.108518	192.7
[M+H-H2O]+	386.142620	184.2
[M+HCOO]-	448.143561	207.6
[M+CH3COO]-	462.159211	219.1
[M+Na-2H]-	424.120026	194.8
[M]+	403.14481142	194.2
[M]-	403.14590858	194.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.