CID 10242922

145106-44-1

Structural Information

Molecular Formula

C₁₂H₂₃NO₃

SMILES

CC(C)(C)OC(=O)N[C@H]1CCCCC[C@@H]1O

InChI

InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-9-7-5-4-6-8-10(9)14/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10-/m0/s1

InChIKey

FXVLUNMZSAJYNE-UWVGGRQHSA-N

Compound name

tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 229.1678 Da
Monoisotopic Mass: 2.1
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]+	230.175076	149.4
[M+Na]+	252.157018	150.8
[M-H]-	228.160524	151.9
[M+NH4]+	247.201623	165.3
[M+K]+	268.130958	155.0
[M+H-H2O]+	212.165060	144.4
[M+HCOO]-	274.166001	165.9
[M+CH3COO]-	288.181651	190.7
[M+Na-2H]-	250.142466	151.8
[M]+	229.16725142	143.2
[M]-	229.16834858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe