CID 71607260

736181-18-3

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CC(C)(C)OC(=O)N1C2CC(=O)CC1C=C2

InChI

InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h4-5,8-9H,6-7H2,1-3H3

InChIKey

JVCCJEOHXPAYHK-UHFFFAOYSA-N

Compound name

tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 223.12085 Da
Monoisotopic Mass: 0.9
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]+	224.128126	151.6
[M+Na]+	246.110068	158.9
[M-H]-	222.113574	153.1
[M+NH4]+	241.154673	172.4
[M+K]+	262.084008	157.5
[M+H-H2O]+	206.118110	146.7
[M+HCOO]-	268.119051	168.4
[M+CH3COO]-	282.134701	188.6
[M+Na-2H]-	244.095516	155.4
[M]+	223.12030142	152.7
[M]-	223.12139858	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe