CID 9991928

1221818-81-0

Structural Information

Molecular Formula

C₁₂H₁₉NO₄

SMILES

CC(C)(C)OC(=O)N1C2CCC1C(C2)C(=O)O

InChI

InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-4-5-9(13)8(6-7)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)

InChIKey

XRDRXGVDCVQVPV-UHFFFAOYSA-N

Compound name

7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 241.13141 Da
Monoisotopic Mass: 1.4
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]+	242.138686	158.3
[M+Na]+	264.120628	164.5
[M-H]-	240.124134	158.5
[M+NH4]+	259.165233	179.2
[M+K]+	280.094568	163.6
[M+H-H2O]+	224.128670	154.5
[M+HCOO]-	286.129611	173.3
[M+CH3COO]-	300.145261	189.4
[M+Na-2H]-	262.106076	158.4
[M]+	241.13086142	159.0
[M]-	241.13195858	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe