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

0
Patents

223.15723 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.16451 155.5
[M+Na]+ 246.14645 161.9
[M-H]- 222.14995 157.0
[M+NH4]+ 241.19105 171.6
[M+K]+ 262.12039 159.0
[M+H-H2O]+ 206.15449 144.1
[M+HCOO]- 268.15543 168.4
[M+CH3COO]- 282.17108 198.3
[M+Na-2H]- 244.13190 157.0
[M]+ 223.15668 147.3
[M]- 223.15778 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

No patent data available for this compound.