CID 97297582

Rac-tert-butyl n-[(1r,3s)-3-ethynylcyclohexyl]carbamate

Structural Information

Molecular Formula
C13H21NO2
SMILES
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](C1)C#C
InChI
InChI=1S/C13H21NO2/c1-5-10-7-6-8-11(9-10)14-12(15)16-13(2,3)4/h1,10-11H,6-9H2,2-4H3,(H,14,15)/t10-,11+/m0/s1
InChIKey
UAXNBQPQXSMBDC-WDEREUQCSA-N
Compound name
tert-butyl N-[(1R,3S)-3-ethynylcyclohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

223.15723 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.164506 155.5
[M+Na]+ 246.146448 161.9
[M-H]- 222.149954 157.0
[M+NH4]+ 241.191053 171.6
[M+K]+ 262.120388 159.0
[M+H-H2O]+ 206.154490 144.1
[M+HCOO]- 268.155431 168.4
[M+CH3COO]- 282.171081 198.3
[M+Na-2H]- 244.131896 157.0
[M]+ 223.15668142 147.3
[M]- 223.15777858 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe