CID 124252648

1932410-93-9

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

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

InChI

InChI=1S/C12H17NO2/c1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4/h1,9H,6-8H2,2-4H3/t9-,12+/m1/s1

InChIKey

AGKAYQWMUSFFPK-SKDRFNHKSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 207.12593 Da
Monoisotopic Mass: 1.7
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	150.8
[M+Na]+	230.115148	166.7
[M-H]-	206.118654	155.2
[M+NH4]+	225.159753	168.3
[M+K]+	246.089088	159.2
[M+H-H2O]+	190.123190	142.8
[M+HCOO]-	252.124131	165.2
[M+CH3COO]-	266.139781	195.6
[M+Na-2H]-	228.100596	155.8
[M]+	207.12538142	151.1
[M]-	207.12647858	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe