CID 124759397

2472890-66-5

Structural Information

Molecular Formula
C12H19NO2
SMILES
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C1)C#C
InChI
InChI=1S/C12H19NO2/c1-5-9-6-7-10(8-9)13-11(14)15-12(2,3)4/h1,9-10H,6-8H2,2-4H3,(H,13,14)/t9-,10+/m0/s1
InChIKey
DTHXBYFRDCALDU-VHSXEESVSA-N
Compound name
tert-butyl N-[(1R,3S)-3-ethynylcyclopentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.14159 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.148866 153.3
[M+Na]+ 232.130808 160.9
[M-H]- 208.134314 155.1
[M+NH4]+ 227.175413 171.6
[M+K]+ 248.104748 158.0
[M+H-H2O]+ 192.138850 142.0
[M+HCOO]- 254.139791 168.4
[M+CH3COO]- 268.155441 195.3
[M+Na-2H]- 230.116256 154.2
[M]+ 209.14104142 146.7
[M]- 209.14213858 146.7
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.