CID 91663881

1440960-67-7

Structural Information

Molecular Formula

C₁₂H₁₉NO₃

SMILES

CC(C)(C)OC(=O)N1CC2(C1)CC(C2)C=O

InChI

InChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-7-12(8-13)4-9(5-12)6-14/h6,9H,4-5,7-8H2,1-3H3

InChIKey

QAIHVJYVIUKZAR-UHFFFAOYSA-N

Compound name

tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 196
Patents: 225.13649 Da
Monoisotopic Mass: 1.0
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]+	226.14377	147.0
[M+Na]+	248.12571	150.9
[M-H]-	224.12921	150.9
[M+NH4]+	243.17031	153.1
[M+K]+	264.09965	155.8
[M+H-H2O]+	208.13375	133.6
[M+HCOO]-	270.13469	161.7
[M+CH3COO]-	284.15034	200.0
[M+Na-2H]-	246.11116	150.7
[M]+	225.13594	164.2
[M]-	225.13704	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe