CID 118997546

1638761-29-1

Structural Information

Molecular Formula

C₁₂H₂₁NO₃

SMILES

CC(C)(C)OC(=O)NCC12CC(C1)(C2)CO

InChI

InChI=1S/C12H21NO3/c1-10(2,3)16-9(15)13-7-11-4-12(5-11,6-11)8-14/h14H,4-8H2,1-3H3,(H,13,15)

InChIKey

WKAJJGDMKAXWMH-UHFFFAOYSA-N

Compound name

tert-butyl N-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 227.15215 Da
Monoisotopic Mass: 1.1
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]+	228.159426	179.0
[M+Na]+	250.141368	180.0
[M-H]-	226.144874	180.3
[M+NH4]+	245.185973	182.4
[M+K]+	266.115308	186.1
[M+H-H2O]+	210.149410	165.3
[M+HCOO]-	272.150351	188.6
[M+CH3COO]-	286.166001	215.4
[M+Na-2H]-	248.126816	183.0
[M]+	227.15160142	203.9
[M]-	227.15269858	203.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe