CID 135394339

2414574-91-5

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2C#C

InChI

InChI=1S/C12H17NO2/c1-5-8-9-6-13(7-10(8)9)11(14)15-12(2,3)4/h1,8-10H,6-7H2,2-4H3/t8?,9-,10+

InChIKey

KBYALVATYKXAMB-PBINXNQUSA-N

Compound name

tert-butyl (1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 207.12593 Da
Monoisotopic Mass: 1.5
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]+	208.133206	149.1
[M+Na]+	230.115148	164.8
[M-H]-	206.118654	153.4
[M+NH4]+	225.159753	165.1
[M+K]+	246.089088	157.2
[M+H-H2O]+	190.123190	140.3
[M+HCOO]-	252.124131	163.7
[M+CH3COO]-	266.139781	197.0
[M+Na-2H]-	228.100596	152.6
[M]+	207.12538142	149.3
[M]-	207.12647858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe