CID 21307302

2168730-48-9

Structural Information

Molecular Formula

C₁₂H₁₇NO₄

SMILES

CC(C)(C)OC(=O)N1C2CC(C1C(=O)O)C=C2

InChI

InChI=1S/C12H17NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h4-5,7-9H,6H2,1-3H3,(H,14,15)

InChIKey

VVXJOPNQEYKUMX-UHFFFAOYSA-N

Compound name

2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 239.11575 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]+	240.123026	156.7
[M+Na]+	262.104968	163.9
[M-H]-	238.108474	157.4
[M+NH4]+	257.149573	177.8
[M+K]+	278.078908	162.9
[M+H-H2O]+	222.113010	152.9
[M+HCOO]-	284.113951	173.3
[M+CH3COO]-	298.129601	189.0
[M+Na-2H]-	260.090416	157.8
[M]+	239.11520142	158.9
[M]-	239.11629858	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe