CID 18670324

203661-67-0

Structural Information

Molecular Formula

C₁₃H₂₃NO₃

SMILES

CC(C)(C)OC(=O)N1CC2CCC(CC2C1)O

InChI

InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h9-11,15H,4-8H2,1-3H3

InChIKey

ISZLPPFTZXTGHT-UHFFFAOYSA-N

Compound name

tert-butyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 241.1678 Da
Monoisotopic Mass: 1.6
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]+	242.175076	159.2
[M+Na]+	264.157018	164.0
[M-H]-	240.160524	160.0
[M+NH4]+	259.201623	177.8
[M+K]+	280.130958	162.3
[M+H-H2O]+	224.165060	153.9
[M+HCOO]-	286.166001	172.6
[M+CH3COO]-	300.181651	189.1
[M+Na-2H]-	262.142466	160.0
[M]+	241.16725142	156.0
[M]-	241.16834858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe